Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Spread”

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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ni4Sn3 by Materials Project

Ni4Sn3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twenty inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three Ni and six Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.58–2.69 Å. There are a spread of Ni–Sn bond distances ranging from 2.59–2.74 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to four Ni and six Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.56–2.66 Å. There are a spread of Ni–Sn bond distances ranging from 2.60–2.84 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to four Ni and six Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.56–2.66 Å. There are a spread of Ni–Sn bond distances ranging from 2.60–2.84 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to three Ni and six Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.59–2.65 Å. There are a spread of Ni–Sn bond distances ranging from 2.60–2.75 Å. In the fifth Ni site, Ni is bonded in a 10-coordinate geometry to four Ni and six Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.58–2.66 Å. There are a spread of Ni–Sn bond distances ranging from 2.60–2.74 Å. In the sixth Ni site, Ni is bonded in a 10-coordinate geometry to four Ni and six Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.58–2.66 Å. There are a spread of Ni–Sn bond distances ranging from 2.60–2.75 Å. In the seventh Ni site, Ni is bonded in a 10-coordinate geometry to four Ni and six Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.56–2.72 Å. There are a spread of Ni–Sn bond distances ranging from 2.61–2.95 Å. In the eighth Ni site, Ni is bonded in a 10-coordinate geometry to four Ni and six Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.55–2.68 Å. There are a spread of Ni–Sn bond distances ranging from 2.61–2.88 Å. In the ninth Ni site, Ni is bonded in a 10-coordinate geometry to four Ni and six Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.54–2.71 Å. There are a spread of Ni–Sn bond distances ranging from 2.62–2.90 Å. In the tenth Ni site, Ni is bonded in a 11-coordinate geometry to five Ni and six Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.59–2.68 Å. There are a spread of Ni–Sn bond distances ranging from 2.62–2.97 Å. In the eleventh Ni site, Ni is bonded in a 10-coordinate geometry to four Ni and six Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.58–2.72 Å. There are a spread of Ni–Sn bond distances ranging from 2.60–2.92 Å. In the twelfth Ni site, Ni is bonded in a 11-coordinate geometry to five Ni and six Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.58–2.69 Å. There are a spread of Ni–Sn bond distances ranging from 2.62–2.96 Å. In the thirteenth Ni site, Ni is bonded in a 11-coordinate geometry to six Ni and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.49–2.61 Å. In the fourteenth Ni site, Ni is bonded in a 11-coordinate geometry to six Ni and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.49–2.62 Å. In the fifteenth Ni site, Ni is bonded in a 5-coordinate geometry to six Ni and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.51–2.61 Å. In the sixteenth Ni site, Ni is bonded in a 5-coordinate geometry to six Ni and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.51–2.61 Å. In the seventeenth Ni site, Ni is bonded in a 11-coordinate geometry to six Ni and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.51–2.61 Å. In the eighteenth Ni site, Ni is bonded in a 5-coordinate geometry to six Ni and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.49–2.61 Å. In the nineteenth Ni site, Ni is bonded in a 11-coordinate geometry to six Ni and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.52–2.61 Å. In the twentieth Ni site, Ni is bonded in a 5-coordinate geometry to six Ni and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.50–2.61 Å. There are twenty-four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to nine Ni atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to eight Ni atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to nine Ni atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to eight Ni atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to eight Ni atoms. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to eight Ni atoms. In the seventh Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the eighth Sn site, Sn is bonded in a distorted q6 geometry to nine Ni atoms. In the ninth Sn site, Sn is bonded in a distorted q6 geometry to nine Ni atoms. In the tenth Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the eleventh Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the twelfth Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the thirteenth Sn site, Sn is bonded in a 6-coordinate geometry to six Ni atoms. In the fourteenth Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the fifteenth Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the sixteenth Sn site, Sn is bonded in a 6-coordinate geometry to six Ni atoms. In the seventeenth Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the eighteenth Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the nineteenth Sn site, Sn is bonded in a 6-coordinate geometry to eight Ni atoms. In the twentieth Sn site, Sn is bonded in a 6-coordinate geometry to eight Ni atoms. In the twenty-first Sn site, Sn is bonded in a 6-coordinate geometry to eight Ni atoms. In the twenty-second Sn site, Sn is bonded in a 6-coordinate geometry to eight Ni atoms. In the twenty-third Sn site, Sn is bonded in a 8-coordinate geometry to eight Ni atoms. In the twenty-fourth Sn site, Sn is bonded in a 10-coordinate geometry to eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6MnV3(PO4)6 by Materials Project

Li6V3Mn(PO4)6 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 2.01–2.75 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.01 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.01 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.09 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 1.92–2.56 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–1.95 Å. In the seventh Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.00 Å. In the eighth 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 2.00–2.77 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.07 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 1.93–2.54 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.01 Å. In the twelfth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.00 Å. There are six inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.96–2.13 Å. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two VO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.04 Å. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.97–2.12 Å. In the fourth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.98–2.09 Å. In the fifth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.13 Å. In the sixth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.04 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.20 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.21 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. 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 VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. 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 a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. 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 four VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one V+3.33+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.33+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+3.33+, one Mn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+3.33+, one Mn2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+3.33+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one V+3.33+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ 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+3.33+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.33+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.33+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.33+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal non-c

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5V3P8O29 by Materials Project

Li5V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.90–2.28 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.40 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.40 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 1.96–2.10 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 1.96–2.13 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.26 Å. In the seventh 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 66–71°. There are a spread of Li–O bond distances ranging from 1.88–2.28 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.34 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 1.98–2.31 Å. In the tenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.84 Å. There are six inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ 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 1.86–2.04 Å. In the second V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.82–2.03 Å. In the third V+4.33+ site, V+4.33+ 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 1.84–2.01 Å. In the fourth V+4.33+ site, V+4.33+ 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 1.85–2.01 Å. In the fifth V+4.33+ site, V+4.33+ 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 1.88–2.04 Å. In the sixth V+4.33+ site, V+4.33+ 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 1.84–2.03 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 VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second 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 37–38°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of P–O bond distances ranging from 1.49–1.63 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 a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–35°. There are a spread of P–O bond distances ranging from 1.49–1.61 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 27–34°. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the sixth 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 36–46°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of P–O bond distances ranging from 1.49–1.61 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 LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of P–O bond distances ranging from 1.50–1.61 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 39–46°. There are a spread of P–O bond distances ranging from 1.48–1.62 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 39–40°. There are a spread of P–O bond distances ranging from 1.49–1.62 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 PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–48°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–40°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–35°. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the fourteenth 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 43–46°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the fifteenth 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 octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the sixteenth 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 38–45°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ 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 trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ 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+4.33+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. 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 three Li1+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5V3P8O29 by Materials Project

Li5V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first 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 66–70°. There are a spread of Li–O bond distances ranging from 1.86–2.28 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.29 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.26 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 1.96–2.15 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 1.96–2.19 Å. In the sixth 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 1.90–2.15 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 1.86–2.43 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.21 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.22 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 1.91–2.74 Å. There are six inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–2.00 Å. In the second V+4.33+ site, V+4.33+ 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 1.85–2.00 Å. In the third V+4.33+ site, V+4.33+ 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 1.88–2.01 Å. In the fourth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–2.03 Å. In the fifth V+4.33+ site, V+4.33+ 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 1.84–2.04 Å. In the sixth V+4.33+ site, V+4.33+ 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 1.87–2.04 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 38–46°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–47°. 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 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 44–47°. There are a spread of P–O bond distances ranging from 1.49–1.63 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 a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–34°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–37°. There are a spread of P–O bond distances ranging from 1.51–1.62 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 40–49°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the seventh 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 36–37°. There are a spread of P–O bond distances ranging from 1.49–1.61 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 40–48°. There are a spread of P–O bond distances ranging from 1.51–1.61 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 37–43°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the tenth 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 43–45°. There are a spread of P–O bond distances ranging from 1.49–1.62 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 39–44°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–36°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of P–O bond distances ranging from 1.50–1.62 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 39–40°. There are a spread of P–O bond distances ranging from 1.48–1.61 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 38–40°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. 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 36–46°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, 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 trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear 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+4.33+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ 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 bent 150 degrees geometry to one V+4.33+ 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+4.33+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorte

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5V3P8O29 by Materials Project

Li5V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first 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 1.97–2.16 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 2.03–2.21 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.25 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 1.97–2.15 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.02–2.16 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.02–2.19 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 1.94–2.26 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 2.01–2.68 Å. In the ninth 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 2.04–2.80 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 2.00–2.79 Å. There are six inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ 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 1.90–1.98 Å. In the second V+4.33+ site, V+4.33+ 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 1.90–1.99 Å. In the third V+4.33+ site, V+4.33+ 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 1.83–1.93 Å. In the fourth V+4.33+ site, V+4.33+ 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 1.90–2.06 Å. In the fifth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–1.98 Å. In the sixth V+4.33+ site, V+4.33+ 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 1.83–1.93 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 38–39°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the second 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 1.50–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, 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 1.51–1.63 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 a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–38°. 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 and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–36°. 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 VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the eighth 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 37–40°. There are a spread of P–O bond distances ranging from 1.51–1.62 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 41–44°. 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 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 39–45°. There are a spread of P–O bond distances ranging from 1.52–1.61 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 39–45°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of P–O bond distances ranging from 1.50–1.60 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 27–34°. 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 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 36–44°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the fifteenth 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 38–41°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the sixteenth 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 38–45°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar 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+4.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ 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+4.33+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnV(PO4)3 by Materials Project

Li3VMn(PO4)3 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 to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one VO6 octahedra, and a faceface with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.17–2.31 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.47 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and faces with two VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.21–2.30 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 2.12–2.51 Å. In the fifth 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 2.05–2.64 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 2.07–2.64 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and faces with two MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.22–2.35 Å. In the eighth 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 2.12–2.47 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one VO6 octahedra, and a faceface with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.22–2.33 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 2.13–2.52 Å. In the eleventh 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 2.08–2.57 Å. In the twelfth 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 2.06–2.59 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.05 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.08 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.99–2.10 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.96–2.06 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.17 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.19 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.16 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.16 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–48°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–46°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two LiO6 octahedra, and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–47°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–47°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 29–44°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–45°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–46°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–46°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–45°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two LiO6 octahedra, and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–46°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–51°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one V4+, and one P5+ atom. In the eighth O2- site, O2- is bonded to three Li1+, one Mn2+, and one P5+ atom to form distorted corner-sharing OLi3MnP trigonal bipyramids. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded to two Li1+, one V4+, and one P5+ atom to form distorted corner-sharing OLi2VP trigonal pyramids. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one V4+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn2+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the thirty-fourth O2- site

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li17(CoO4)3 by Materials Project

Li17(CoO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with seven LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with three LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.92–2.16 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with seven LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with three LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.99–2.14 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with ten LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.13 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with nine LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with four CoO4 tetrahedra, corners with four LiO4 trigonal pyramids, and edges with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–1.99 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with eight LiO4 tetrahedra, edges with four LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.89–2.06 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four CoO4 tetrahedra, corners with six LiO4 trigonal pyramids, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.14 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with four CoO4 tetrahedra, corners with four LiO4 trigonal pyramids, and edges with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.00 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with seven LiO4 tetrahedra, edges with three LiO4 tetrahedra, and edges with three LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.90–2.05 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with seven LiO4 tetrahedra, edges with three LiO4 tetrahedra, and edges with three LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.87–2.01 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with nine LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with three LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with eleven LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 2.01–2.08 Å. In the fourteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with ten LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO4 tetrahedra, edges with three LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.07 Å. In the fifteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with nine LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.02–2.13 Å. In the sixteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with seven LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with three LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.98–2.10 Å. In the seventeenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.98–2.17 Å. In the eighteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with eleven LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.18 Å. In the nineteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with nine LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.06 Å. In the twentieth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with nine LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are two shorter (1.99 Å) and two longer (2.14 Å) Li–O bond lengths. In the twenty-first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with six LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.13 Å. In the twenty-second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with ten LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.17 Å. In the twenty-third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with seven LiO4 tetrahedra, edges with five LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.92–1.98 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with eight LiO4 tetrahedra, edges with three LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.87–2.15 Å. In the twenty-fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with seven LiO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with four LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.87–2.04 Å. In the twenty-sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with four CoO4 tetrahedra, corners with five LiO4 trigonal pyramids, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.10 Å. In the twenty-seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four CoO4 tetrahedra, corners with six LiO4 trigonal pyramids, and edges with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.00 Å. In the twenty-eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four CoO4 tetrahedra, corners with three LiO4 trigonal pyramids, and edges with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the twenty-ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with eleven LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.19 Å. In the thirtieth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with nine LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.08 Å. In the thirty-first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with seven LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.11 Å. In the thirty-second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with nine LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.19 Å. In the thirty-third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.11 Å. In the thirty-fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyrami

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5V3P8O29 by Materials Project

Li5V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, 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 second 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 66–71°. There are a spread of Li–O bond distances ranging from 1.87–2.31 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 and an edgeedge with one VO6 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 in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.28 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.89–2.25 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 1.96–2.20 Å. In the seventh 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 1.94–2.14 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 and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.87–2.27 Å. In the ninth 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 1.98–2.10 Å. In the tenth 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 1.96–2.48 Å. There are six inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–2.00 Å. In the second V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–2.02 Å. In the third V+4.33+ site, V+4.33+ 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 1.83–2.04 Å. In the fourth V+4.33+ site, V+4.33+ 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 1.84–2.03 Å. In the fifth V+4.33+ site, V+4.33+ 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 1.88–2.02 Å. In the sixth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.04 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 PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second 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 39–47°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the third 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 39–46°. There are a spread of P–O bond distances ranging from 1.51–1.61 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 two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–34°. 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 VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of P–O bond distances ranging from 1.50–1.61 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 octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.49–1.62 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 37–39°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the tenth 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 41–48°. There are a spread of P–O bond distances ranging from 1.50–1.61 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 38–40°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–36°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–36°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–48°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. 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 LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, 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 single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate 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 V+4.33+, 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+4.33+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the twenty-seventh O2- site, O2-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5V3P8O29 by Materials Project

Li5V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.51 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.16 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.11 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 1.86–2.39 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.86–2.39 Å. In the sixth 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 1.95–2.11 Å. In the seventh 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 63–66°. There are a spread of Li–O bond distances ranging from 1.88–2.25 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 2.00–2.23 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.25 Å. In the tenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.80 Å. There are six inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ 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 1.83–1.96 Å. In the second V+4.33+ site, V+4.33+ 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 1.86–2.01 Å. In the third V+4.33+ site, V+4.33+ 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 1.83–1.96 Å. In the fourth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–2.07 Å. In the fifth V+4.33+ site, V+4.33+ 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 1.88–2.01 Å. In the sixth V+4.33+ site, V+4.33+ 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 1.87–1.98 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 and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. 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 two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. 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 corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of P–O bond distances ranging from 1.50–1.61 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 a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of P–O bond distances ranging from 1.50–1.60 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 LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of P–O bond distances ranging from 1.48–1.61 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 42–45°. There are a spread of P–O bond distances ranging from 1.50–1.62 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 38–43°. There are a spread of P–O bond distances ranging from 1.50–1.61 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 octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the tenth 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 35–38°. There are a spread of P–O bond distances ranging from 1.51–1.60 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 PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of P–O bond distances ranging from 1.48–1.62 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 31–36°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–37°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fourteenth 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 41–45°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fifteenth 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 39–44°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. 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 three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ 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 trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ 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+4.33+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate 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 Li1+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnV(PO4)3 by Materials Project

Li3VMn(PO4)3 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 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.69–2.48 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.58–2.63 Å. In the third 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 1.61–2.58 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–2.52 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–2.46 Å. In the sixth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.65–2.49 Å. In the seventh Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.61–2.49 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 1.79–2.54 Å. In the ninth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.79–2.50 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 1.65–2.55 Å. In the eleventh Li1+ site, Li1+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.61–2.56 Å. In the twelfth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.69–2.49 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.59–2.21 Å. In the second V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.85–2.37 Å. In the third V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.82–2.36 Å. In the fourth V4+ site, V4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.19 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.55–2.28 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.85–2.29 Å. In the third Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.83–2.36 Å. In the fourth Mn2+ site, Mn2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.62–2.32 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.29–1.90 Å. In the second P5+ site, P5+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.44–2.01 Å. In the third P5+ site, P5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.34–2.04 Å. In the fourth P5+ site, P5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.35–2.05 Å. In the fifth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.31–1.90 Å. In the sixth P5+ site, P5+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.43–2.00 Å. In the seventh P5+ site, P5+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.43–2.01 Å. In the eighth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.27–1.92 Å. In the ninth P5+ site, P5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.34–2.06 Å. In the tenth P5+ site, P5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.36–2.04 Å. In the eleventh P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.44–2.01 Å. In the twelfth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.30–1.89 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one V4+, 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 bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mn2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V4+, 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 1-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mn2+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one V4+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Mn2+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+, one V4+, and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+, one Mn2+, and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5V3P8O29 by Materials Project

Li5V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first 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 VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.18 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.26 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.01–2.17 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.72 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 1.93–2.20 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.16 Å. In the seventh 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 VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.13 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 2.00–2.25 Å. In the ninth 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 1.84–2.14 Å. In the tenth 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 2.16–2.54 Å. There are six inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ 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 1.85–1.92 Å. In the second V+4.33+ site, V+4.33+ 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 1.89–1.99 Å. In the third V+4.33+ site, V+4.33+ 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 1.86–1.93 Å. In the fourth V+4.33+ site, V+4.33+ 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 1.86–2.04 Å. In the fifth V+4.33+ site, V+4.33+ 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 1.85–2.02 Å. In the sixth V+4.33+ site, V+4.33+ 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 1.90–1.98 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 40–43°. 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 VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of P–O bond distances ranging from 1.50–1.61 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 VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–47°. 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 VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–37°. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. In the sixth 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 38–43°. There are a spread of P–O bond distances ranging from 1.50–1.61 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 VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–50°. 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 38–45°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.48–1.61 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 VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–54°. There are a spread of P–O bond distances ranging from 1.51–1.62 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 PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–37°. 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 and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–38°. There are a spread of P–O bond distances ranging from 1.49–1.58 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 VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of P–O bond distances ranging from 1.49–1.60 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 VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–47°. 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 VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ 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+4.33+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the twenty-seventh O2- site, O2-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(AlB14)2 by Materials Project

Mg(AlB14)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to sixteen B atoms. There are a spread of Mg–B bond distances ranging from 2.33–2.91 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to twelve B atoms. There are a spread of Mg–B bond distances ranging from 2.45–2.73 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 6-coordinate geometry to fourteen B atoms. There are a spread of Al–B bond distances ranging from 2.04–2.60 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to twelve B atoms. There are a spread of Al–B bond distances ranging from 2.05–2.49 Å. In the third Al site, Al is bonded in a 6-coordinate geometry to fourteen B atoms. There are a spread of Al–B bond distances ranging from 2.08–2.61 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to ten B atoms. There are a spread of Al–B bond distances ranging from 2.18–2.69 Å. There are fifty-six inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to one Mg and six B atoms. There are a spread of B–B bond distances ranging from 1.72–1.85 Å. In the second B site, B is bonded in a 7-coordinate geometry to one Al and six B atoms. There are a spread of B–B bond distances ranging from 1.78–1.84 Å. In the third B site, B is bonded in a 6-coordinate geometry to one Mg, one Al, and four B atoms. There are a spread of B–B bond distances ranging from 1.72–2.01 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to one Mg, one Al, and four B atoms. There is one shorter (1.77 Å) and one longer (1.78 Å) B–B bond length. In the fifth B site, B is bonded in a 7-coordinate geometry to one Mg and six B atoms. There are a spread of B–B bond distances ranging from 1.77–1.84 Å. In the sixth B site, B is bonded in a 7-coordinate geometry to one Mg and six B atoms. There are a spread of B–B bond distances ranging from 1.76–1.85 Å. In the seventh B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.73–1.84 Å. In the eighth B site, B is bonded in a 8-coordinate geometry to one Mg, one Al, and six B atoms. There are a spread of B–B bond distances ranging from 1.77–1.84 Å. In the ninth B site, B is bonded in a 8-coordinate geometry to one Mg, one Al, and six B atoms. There are a spread of B–B bond distances ranging from 1.78–1.85 Å. In the tenth B site, B is bonded in a 7-coordinate geometry to one Mg and six B atoms. There are a spread of B–B bond distances ranging from 1.78–1.85 Å. In the eleventh B site, B is bonded in a 8-coordinate geometry to two Mg and six B atoms. There are a spread of B–B bond distances ranging from 1.78–1.85 Å. In the twelfth B site, B is bonded in a 6-coordinate geometry to one Mg, one Al, and six B atoms. There are a spread of B–B bond distances ranging from 1.73–1.81 Å. In the thirteenth B site, B is bonded in a 6-coordinate geometry to one Mg, one Al, and six B atoms. There are a spread of B–B bond distances ranging from 1.80–1.83 Å. In the fourteenth B site, B is bonded in a 7-coordinate geometry to one Al and six B atoms. There is one shorter (1.80 Å) and one longer (1.82 Å) B–B bond length. In the fifteenth B site, B is bonded in a 8-coordinate geometry to two Al and six B atoms. There are a spread of B–B bond distances ranging from 1.79–1.82 Å. In the sixteenth B site, B is bonded in a 6-coordinate geometry to one Mg and six B atoms. There are a spread of B–B bond distances ranging from 1.73–1.81 Å. In the seventeenth B site, B is bonded in a 6-coordinate geometry to one Mg and six B atoms. There are a spread of B–B bond distances ranging from 1.78–1.82 Å. In the eighteenth B site, B is bonded in a 7-coordinate geometry to one Mg and six B atoms. There is two shorter (1.76 Å) and one longer (1.85 Å) B–B bond length. In the nineteenth B site, B is bonded in a 7-coordinate geometry to one Mg and six B atoms. There are a spread of B–B bond distances ranging from 1.75–1.81 Å. In the twentieth B site, B is bonded in a 7-coordinate geometry to one Al and six B atoms. The B–B bond length is 1.77 Å. In the twenty-first B site, B is bonded in a 7-coordinate geometry to one Al and six B atoms. There is one shorter (1.76 Å) and one longer (1.79 Å) B–B bond length. In the twenty-second B site, B is bonded in a 7-coordinate geometry to one Al and six B atoms. The B–B bond length is 1.75 Å. In the twenty-third B site, B is bonded in a 7-coordinate geometry to one Al and six B atoms. There are a spread of B–B bond distances ranging from 1.74–1.84 Å. In the twenty-fourth B site, B is bonded in a 8-coordinate geometry to two Mg and six B atoms. There are a spread of B–B bond distances ranging from 1.80–1.84 Å. In the twenty-fifth B site, B is bonded in a 7-coordinate geometry to one Mg and six B atoms. There is three shorter (1.78 Å) and one longer (1.85 Å) B–B bond length. In the twenty-sixth B site, B is bonded in a 7-coordinate geometry to one Mg, two Al, and four B atoms. There is one shorter (1.75 Å) and one longer (2.05 Å) B–B bond length. In the twenty-seventh B site, B is bonded in a 7-coordinate geometry to one Mg, two Al, and four B atoms. There is one shorter (1.75 Å) and one longer (1.81 Å) B–B bond length. In the twenty-eighth B site, B is bonded in a 8-coordinate geometry to two Al and six B atoms. The B–B bond length is 1.79 Å. In the twenty-ninth B site, B is bonded in a 8-coordinate geometry to two Al and six B atoms. There are a spread of B–B bond distances ranging from 1.77–1.82 Å. In the thirtieth B site, B is bonded in a 6-coordinate geometry to two Al and four B atoms. There is one shorter (1.74 Å) and one longer (2.07 Å) B–B bond length. In the thirty-first B site, B is bonded in a 6-coordinate geometry to two Al and four B atoms. There is one shorter (1.75 Å) and one longer (1.80 Å) B–B bond length. In the thirty-second B site, B is bonded in a 7-coordinate geometry to one Mg and six B atoms. There is one shorter (1.75 Å) and one longer (1.81 Å) B–B bond length. In the thirty-third B site, B is bonded in a 7-coordinate geometry to one Al and six B atoms. There is two shorter (1.78 Å) and one longer (1.79 Å) B–B bond length. In the thirty-fourth B site, B is bonded in a 8-coordinate geometry to one Mg, one Al, and six B atoms. The B–B bond length is 1.81 Å. In the thirty-fifth B site, B is bonded in a 8-coordinate geometry to one Mg, one Al, and six B atoms. There are a spread of B–B bond distances ranging from 1.78–1.86 Å. In the thirty-sixth B site, B is bonded in a 7-coordinate geometry to one Al and six B atoms. There are a spread of B–B bond distances ranging from 1.78–1.84 Å. In the thirty-seventh B site, B is bonded in a 7-coordinate geometry to one Al and six B atoms. There are a spread of B–B bond distances ranging from 1.78–1.84 Å. In the thirty-eighth B site, B is bonded in a 7-coordinate geometry to one Mg and six B atoms. There are a spread of B–B bond distances ranging from 1.78–1.85 Å. In the thirty-ninth B site, B is bonded in a 7-coordinate geometry to one Al and six B atoms. There are a spread of B–B bond distances ranging from 1.79–1.82 Å. In the fortieth B site, B is bonded in a 7-coordinate geometry to one Al and six B atoms. There is one shorter (1.74 Å) and one longer (1.83 Å) B–B bond length. In the forty-first B site, B is bonded in a 7-coordinate geometry to one Al and six B atoms. There is one shorter (1.78 Å) and two longer (1.83 Å) B–B bond length. In the forty-second B site, B is bonded in a 8-coordinate geometry to two Al and six B atoms. There is one shorter (1.77 Å) and one longer (1.80 Å) B–B bond length. In the forty-third B site, B is bonded in a 7-coordinate geometry to one Al and six B atoms. There are a spread of B–B bond distances ranging from 1.76–1.83 Å. In the forty-fourth B site, B is bonded in a 6-coordinate geometry to one Al and six B atoms. There is one shorter (1.72 Å) and two longer (1.80 Å) B–B bond length. In the forty-fifth B site, B is bonded in a 6-coordinate geometry to one Al and six B atoms. There is one shorter (1.78 Å) and one longer (1.83 Å) B–B bond length. In the forty-sixth B site, B is bonded in a 7-coordinate geometry to one Al and six B atoms. There is two shorter (1.79 Å) and one longer (1.84 Å) B–B bond length. In the forty-seventh B site, B is bonded in a 7-coordinate geometry to one Mg and six B atoms. There is one shorter (1.77 Å) and two longer (1.81 Å) B–B bond length. In the forty-eighth B site, B is bonded in a 8-coordinate geometry to two Al and six B atoms. The B–B bond length is 1.78 Å. In the forty-ninth B site, B is bonded in a 8-coordinate geometry to two Al and six B atoms. Both B–B bond lengths are 1.79 Å. In the fiftieth B site, B is bonded in a 7-coordinate geometry to one Mg and six B atoms. In the fifty-first B site, B is bonded in a 7-coordinate geometry to one Al and six B atoms. The B–B bond length is 1.88 Å. In the fifty-second B site, B is bonded in a 7-coordinate geometry to one Mg and six B atoms. Both B–B bond lengths are 1.79 Å. In the fifty-third B site, B is bonded in a 6-coordinate geometry to two Al and four B atoms. There is one shorter (1.73 Å) and one longer (2.00 Å) B–B bond length. In the fifty-fourth B site, B is bonded in a 6-coordinate geometry to two Al and four B atoms. The B–B bond length is 1.82 Å. In the fifty-fifth B site, B is bonded in a 7-coordinate geometry to one Al and six B atoms. In the fifty-sixth B site, B is bonded in a 6-coordinate geometry to six B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs5(KPb6)3 by Materials Project

Cs5(KPb6)3 is Magnesium tetraboride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Cs sites. In the first Cs site, Cs is bonded in a 8-coordinate geometry to eight Pb atoms. There are a spread of Cs–Pb bond distances ranging from 3.92–4.40 Å. In the second Cs site, Cs is bonded in a 8-coordinate geometry to ten Pb atoms. There are a spread of Cs–Pb bond distances ranging from 3.89–4.61 Å. In the third Cs site, Cs is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Cs–Pb bond distances ranging from 4.00–4.44 Å. In the fourth Cs site, Cs is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Cs–Pb bond distances ranging from 4.02–4.50 Å. In the fifth Cs site, Cs is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Cs–Pb bond distances ranging from 4.00–4.46 Å. In the sixth Cs site, Cs is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Cs–Pb bond distances ranging from 4.00–4.42 Å. In the seventh Cs site, Cs is bonded in a 9-coordinate geometry to nine Pb atoms. There are a spread of Cs–Pb bond distances ranging from 3.97–4.39 Å. In the eighth Cs site, Cs is bonded in a 9-coordinate geometry to nine Pb atoms. There are a spread of Cs–Pb bond distances ranging from 3.97–4.42 Å. In the ninth Cs site, Cs is bonded in a 8-coordinate geometry to ten Pb atoms. There are a spread of Cs–Pb bond distances ranging from 3.91–4.64 Å. In the tenth Cs site, Cs is bonded in a 8-coordinate geometry to eight Pb atoms. There are a spread of Cs–Pb bond distances ranging from 3.93–4.40 Å. There are six inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to nine Pb atoms. There are a spread of K–Pb bond distances ranging from 3.76–4.25 Å. In the second K site, K is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of K–Pb bond distances ranging from 3.58–4.03 Å. In the third K site, K is bonded in a 7-coordinate geometry to eight Pb atoms. There are a spread of K–Pb bond distances ranging from 3.69–4.23 Å. In the fourth K site, K is bonded in a 1-coordinate geometry to eight Pb atoms. There are a spread of K–Pb bond distances ranging from 3.71–4.20 Å. In the fifth K site, K is bonded in a 7-coordinate geometry to seven Pb atoms. There are a spread of K–Pb bond distances ranging from 3.73–4.14 Å. In the sixth K site, K is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of K–Pb bond distances ranging from 3.58–3.98 Å. There are thirty-six inequivalent Pb sites. In the first Pb site, Pb is bonded in a 8-coordinate geometry to three Cs and five Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.18–3.46 Å. In the second Pb site, Pb is bonded in a 1-coordinate geometry to three Cs, one K, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.16–3.21 Å. In the third Pb site, Pb is bonded in a 8-coordinate geometry to one Cs, three K, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.15–3.28 Å. In the fourth Pb site, Pb is bonded in a 7-coordinate geometry to three Cs and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.15–3.20 Å. In the fifth Pb site, Pb is bonded in a 3-coordinate geometry to three Cs, one K, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.15–3.20 Å. In the sixth Pb site, Pb is bonded in a 8-coordinate geometry to three Cs, one K, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.19–3.29 Å. In the seventh Pb site, Pb is bonded in a 7-coordinate geometry to three Cs and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.17–3.20 Å. In the eighth Pb site, Pb is bonded in a 8-coordinate geometry to three Cs, one K, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.14–3.36 Å. In the ninth Pb site, Pb is bonded in a 9-coordinate geometry to three Cs, two K, and four Pb atoms. There are two shorter (3.18 Å) and one longer (3.22 Å) Pb–Pb bond lengths. In the tenth Pb site, Pb is bonded in a 2-coordinate geometry to three Cs, one K, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.15–3.32 Å. In the eleventh Pb site, Pb is bonded in a 8-coordinate geometry to three Cs, one K, and four Pb atoms. There are one shorter (3.18 Å) and one longer (3.20 Å) Pb–Pb bond lengths. In the twelfth Pb site, Pb is bonded in a 3-coordinate geometry to two Cs, two K, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.14–3.29 Å. In the thirteenth Pb site, Pb is bonded in a 3-coordinate geometry to two Cs, two K, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.14–3.29 Å. In the fourteenth Pb site, Pb is bonded in a 8-coordinate geometry to two Cs, one K, and five Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.19–3.39 Å. In the fifteenth Pb site, Pb is bonded in a 8-coordinate geometry to three Cs, one K, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.14–3.35 Å. In the sixteenth Pb site, Pb is bonded in a 1-coordinate geometry to three Cs, one K, and four Pb atoms. There are one shorter (3.16 Å) and one longer (3.21 Å) Pb–Pb bond lengths. In the seventeenth Pb site, Pb is bonded in a 1-coordinate geometry to three Cs, two K, and four Pb atoms. There are one shorter (3.16 Å) and two longer (3.20 Å) Pb–Pb bond lengths. In the eighteenth Pb site, Pb is bonded in a 9-coordinate geometry to three Cs, two K, and four Pb atoms. The Pb–Pb bond length is 3.18 Å. In the nineteenth Pb site, Pb is bonded in a 8-coordinate geometry to two Cs, two K, and four Pb atoms. The Pb–Pb bond length is 3.22 Å. In the twentieth Pb site, Pb is bonded in a 8-coordinate geometry to one Cs, three K, and four Pb atoms. In the twenty-first Pb site, Pb is bonded in a 8-coordinate geometry to two Cs, one K, and five Pb atoms. There are one shorter (3.19 Å) and one longer (3.40 Å) Pb–Pb bond lengths. In the twenty-second Pb site, Pb is bonded in a 2-coordinate geometry to three Cs, one K, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.14–3.32 Å. In the twenty-third Pb site, Pb is bonded in a 9-coordinate geometry to three Cs, one K, and five Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.19–3.45 Å. In the twenty-fourth Pb site, Pb is bonded in a 7-coordinate geometry to two Cs, one K, and four Pb atoms. The Pb–Pb bond length is 3.13 Å. In the twenty-fifth Pb site, Pb is bonded in a 8-coordinate geometry to four Cs and four Pb atoms. The Pb–Pb bond length is 3.18 Å. In the twenty-sixth Pb site, Pb is bonded in a 8-coordinate geometry to three Cs and five Pb atoms. There are one shorter (3.18 Å) and one longer (3.26 Å) Pb–Pb bond lengths. In the twenty-seventh Pb site, Pb is bonded in a 1-coordinate geometry to one Cs, two K, and five Pb atoms. The Pb–Pb bond length is 3.23 Å. In the twenty-eighth Pb site, Pb is bonded in a 1-coordinate geometry to three Cs, one K, and four Pb atoms. In the twenty-ninth Pb site, Pb is bonded in a 1-coordinate geometry to three Cs, one K, and five Pb atoms. The Pb–Pb bond length is 3.22 Å. In the thirtieth Pb site, Pb is bonded in a 9-coordinate geometry to three Cs, two K, and four Pb atoms. The Pb–Pb bond length is 3.19 Å. In the thirty-first Pb site, Pb is bonded in a 8-coordinate geometry to four Cs and four Pb atoms. The Pb–Pb bond length is 3.15 Å. In the thirty-second Pb site, Pb is bonded in a 1-coordinate geometry to three Cs, one K, and four Pb atoms. In the thirty-third Pb site, Pb is bonded in a 7-coordinate geometry to two Cs, one K, and four Pb atoms. The Pb–Pb bond length is 3.13 Å. In the thirty-fourth Pb site, Pb is bonded in a 1-coordinate geometry to one Cs, two K, and five Pb atoms. In the thirty-fifth Pb site, Pb is bonded in a 3-coordinate geometry to three Cs, one K, and four Pb atoms. In the thirty-sixth Pb site, Pb is bonded in a 8-coordinate geometry to two Cs, two K, and four Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr6Fe13Ge by Materials Project

Pr6Fe13Ge crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two Ge atoms. There are a spread of Pr–Fe bond distances ranging from 3.00–3.31 Å. There are one shorter (3.31 Å) and one longer (3.35 Å) Pr–Ge bond lengths. In the second Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two Ge atoms. There are a spread of Pr–Fe bond distances ranging from 3.02–3.36 Å. There are one shorter (3.31 Å) and one longer (3.34 Å) Pr–Ge bond lengths. In the third Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two Ge atoms. There are a spread of Pr–Fe bond distances ranging from 3.00–3.32 Å. There are one shorter (3.31 Å) and one longer (3.33 Å) Pr–Ge bond lengths. In the fourth Pr site, Pr is bonded in a 1-coordinate geometry to twelve Fe and one Ge atom. There are a spread of Pr–Fe bond distances ranging from 3.06–3.28 Å. The Pr–Ge bond length is 3.29 Å. In the fifth Pr site, Pr is bonded in a 1-coordinate geometry to twelve Fe and one Ge atom. There are a spread of Pr–Fe bond distances ranging from 3.06–3.28 Å. The Pr–Ge bond length is 3.31 Å. In the sixth Pr site, Pr is bonded in a 1-coordinate geometry to twelve Fe and one Ge atom. There are a spread of Pr–Fe bond distances ranging from 3.05–3.27 Å. The Pr–Ge bond length is 3.30 Å. In the seventh Pr site, Pr is bonded in a 1-coordinate geometry to twelve Fe and one Ge atom. There are a spread of Pr–Fe bond distances ranging from 3.06–3.28 Å. The Pr–Ge bond length is 3.30 Å. In the eighth Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two Ge atoms. There are a spread of Pr–Fe bond distances ranging from 3.02–3.34 Å. There are one shorter (3.31 Å) and one longer (3.34 Å) Pr–Ge bond lengths. In the ninth Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two Ge atoms. There are a spread of Pr–Fe bond distances ranging from 2.99–3.30 Å. Both Pr–Ge bond lengths are 3.32 Å. In the tenth Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two Ge atoms. There are a spread of Pr–Fe bond distances ranging from 3.01–3.34 Å. There are one shorter (3.30 Å) and one longer (3.35 Å) Pr–Ge bond lengths. In the eleventh Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two Ge atoms. There are a spread of Pr–Fe bond distances ranging from 3.01–3.35 Å. There are one shorter (3.31 Å) and one longer (3.35 Å) Pr–Ge bond lengths. In the twelfth Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two Ge atoms. There are a spread of Pr–Fe bond distances ranging from 3.00–3.33 Å. There are one shorter (3.31 Å) and one longer (3.34 Å) Pr–Ge bond lengths. There are twenty-six inequivalent Fe sites. In the first Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted face and corner-sharing FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.52–2.66 Å. In the second Fe site, Fe is bonded to two Pr and ten Fe atoms to form FePr2Fe10 cuboctahedra that share corners with eight FeFe12 cuboctahedra and faces with seventeen FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.66 Å. In the third Fe site, Fe is bonded to two Pr and ten Fe atoms to form FePr2Fe10 cuboctahedra that share corners with eight FePr2Fe10 cuboctahedra and faces with seventeen FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.66 Å. In the fourth Fe site, Fe is bonded to two Pr and ten Fe atoms to form FePr2Fe10 cuboctahedra that share corners with eight FePr2Fe10 cuboctahedra and faces with seventeen FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.67 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.75 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.75 Å. In the seventh Fe site, Fe is bonded to five Pr and seven Fe atoms to form distorted FePr5Fe7 cuboctahedra that share corners with eight FePr2Fe10 cuboctahedra and faces with fifteen FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.52–2.56 Å. In the eighth Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.75 Å. In the ninth Fe site, Fe is bonded to two Pr and ten Fe atoms to form FePr2Fe10 cuboctahedra that share corners with eight FePr2Fe10 cuboctahedra and faces with seventeen FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.65 Å. In the tenth Fe site, Fe is bonded to five Pr and seven Fe atoms to form distorted FePr5Fe7 cuboctahedra that share corners with eight FePr2Fe10 cuboctahedra and faces with fifteen FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.53–2.66 Å. In the eleventh Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted face and corner-sharing FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.54–2.65 Å. In the twelfth Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.76 Å. In the thirteenth Fe site, Fe is bonded to five Pr and seven Fe atoms to form distorted FePr5Fe7 cuboctahedra that share corners with eight FePr2Fe10 cuboctahedra and faces with fifteen FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.53–2.66 Å. In the fourteenth Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted face and corner-sharing FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.51–2.66 Å. In the fifteenth Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with eight FePr2Fe10 cuboctahedra and faces with twelve FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.55 Å. In the sixteenth Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.54 Å. In the seventeenth Fe site, Fe is bonded to five Pr and seven Fe atoms to form distorted FePr5Fe7 cuboctahedra that share corners with eight FePr2Fe10 cuboctahedra and faces with fifteen FePr5Fe7 cuboctahedra. The Fe–Fe bond length is 2.64 Å. In the eighteenth Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.57 Å. In the nineteenth Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted face and corner-sharing FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.52–2.56 Å. In the twentieth Fe site, Fe is bonded to two Pr and ten Fe atoms to form FePr2Fe10 cuboctahedra that share corners with eight FePr2Fe10 cuboctahedra and faces with seventeen FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.57 Å. In the twenty-first Fe site, Fe is bonded to two Pr and ten Fe atoms to form FePr2Fe10 cuboctahedra that share corners with eight FePr2Fe10 cuboctahedra and faces with seventeen FePr5Fe7 cuboctahedra. There are one shorter (2.40 Å) and one longer (2.50 Å) Fe–Fe bond lengths. In the twenty-second Fe site, Fe is bonded to two Pr and ten Fe atoms to form FePr2Fe10 cuboctahedra that share corners with eight FeFe12 cuboctahedra and faces with seventeen FePr5Fe7 cuboctahedra. The Fe–Fe bond length is 2.57 Å. In the twenty-third Fe site, Fe is bonded to twelve Fe atoms to form a mixture of face and corner-sharing FeFe12 cuboctahedra. The Fe–Fe bond length is 2.45 Å. In the twenty-fourth Fe site, Fe is bonded to two Pr and ten Fe atoms to form FePr2Fe10 cuboctahedra that share corners with eight FePr2Fe10 cuboctahedra and faces with seventeen FePr5Fe7 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.56 Å) Fe–Fe bond lengths. In the twenty-fifth Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. In the twenty-sixth Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted q6 geometry to ten Pr atoms. In the second Ge site, Ge is bonded in a distorted q6 geometry to ten Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi5(S2Cl)3 by Materials Project

Bi5(S2Cl)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to six S2- and two Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.36 Å. There are one shorter (3.21 Å) and one longer (3.29 Å) Bi–Cl bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to five S2- and three Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–3.19 Å. There are a spread of Bi–Cl bond distances ranging from 2.80–3.41 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to five S2- and three Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.49 Å. There are a spread of Bi–Cl bond distances ranging from 3.19–3.43 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- and one Cl1- atom. There are a spread of Bi–S bond distances ranging from 2.64–3.55 Å. The Bi–Cl bond length is 3.30 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to seven S2- and one Cl1- atom. There are a spread of Bi–S bond distances ranging from 2.76–3.25 Å. The Bi–Cl bond length is 3.14 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to five S2- and three Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.61–3.34 Å. There are a spread of Bi–Cl bond distances ranging from 3.15–3.29 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to five S2- and three Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.71–3.41 Å. There are a spread of Bi–Cl bond distances ranging from 2.94–3.21 Å. In the eighth Bi3+ site, Bi3+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.79–2.99 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to seven S2- and one Cl1- atom. There are a spread of Bi–S bond distances ranging from 2.65–3.44 Å. The Bi–Cl bond length is 3.31 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.68–3.24 Å. There are one shorter (2.95 Å) and one longer (3.04 Å) Bi–Cl bond lengths. In the eleventh Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.67–3.48 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to six S2- and two Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.67–3.40 Å. There are one shorter (2.95 Å) and one longer (3.01 Å) Bi–Cl bond lengths. In the thirteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to five S2- and one Cl1- atom. There are a spread of Bi–S bond distances ranging from 2.70–3.13 Å. The Bi–Cl bond length is 3.21 Å. In the fourteenth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to five S2- and three Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.25 Å. There are a spread of Bi–Cl bond distances ranging from 2.99–3.50 Å. In the fifteenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to three S2- and four Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.12 Å. There are a spread of Bi–Cl bond distances ranging from 2.66–3.18 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to three S2- and five Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.64–2.76 Å. There are a spread of Bi–Cl bond distances ranging from 3.04–3.51 Å. In the seventeenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to four S2- and three Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.60–3.42 Å. There are a spread of Bi–Cl bond distances ranging from 2.93–3.42 Å. In the eighteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to four S2- and three Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.57–3.41 Å. There are a spread of Bi–Cl bond distances ranging from 3.05–3.52 Å. In the nineteenth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to four S2- and four Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–3.21 Å. There are a spread of Bi–Cl bond distances ranging from 2.77–3.50 Å. In the twentieth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to three S2- and five Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.26 Å. There are a spread of Bi–Cl bond distances ranging from 2.85–3.23 Å. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to five Bi3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to five Bi3+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to five Bi3+ and one Cl1- atom. The S–Cl bond length is 3.33 Å. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the thirteenth S2- site, S2- is bonded in a 2-coordinate geometry to five Bi3+ atoms. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eighteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Bi3+ and one Cl1- atom. The S–Cl bond length is 3.36 Å. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to five Bi3+ and one Cl1- atom. The S–Cl bond length is 3.39 Å. In the twentieth S2- site, S2- is bonded in a 2-coordinate geometry to five Bi3+ atoms. In the twenty-first S2- site, S2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the twenty-second S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the twenty-third S2- site, S2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 2-coordinate geometry to five Bi3+ atoms. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Bi3+ and one S2- atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Bi3+ and one S2- atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ and one S2- atom. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to five Bi3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Bi3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to five Bi3+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na16Be8H15 by Materials Project

Na16Be8H15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are forty-eight inequivalent Na sites. In the first Na site, Na is bonded in a 2-coordinate geometry to three H atoms. There are a spread of Na–H bond distances ranging from 2.33–2.61 Å. In the second Na site, Na is bonded in a 1-coordinate geometry to one H atom. The Na–H bond length is 2.59 Å. In the third Na site, Na is bonded in a 1-coordinate geometry to one H atom. The Na–H bond length is 2.53 Å. In the fourth Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.26–2.40 Å. In the fifth Na site, Na is bonded in a 4-coordinate geometry to three H atoms. There are a spread of Na–H bond distances ranging from 2.34–2.56 Å. In the sixth Na site, Na is bonded in a 3-coordinate geometry to one Be and two H atoms. The Na–Be bond length is 2.94 Å. Both Na–H bond lengths are 2.56 Å. In the seventh Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.30–2.38 Å. In the eighth Na site, Na is bonded in a 2-coordinate geometry to two H atoms. There are one shorter (2.35 Å) and one longer (2.43 Å) Na–H bond lengths. In the ninth Na site, Na is bonded in a 4-coordinate geometry to three H atoms. There are a spread of Na–H bond distances ranging from 2.37–2.46 Å. In the tenth Na site, Na is bonded in a 1-coordinate geometry to three Be and three H atoms. There are a spread of Na–Be bond distances ranging from 2.88–3.12 Å. There are a spread of Na–H bond distances ranging from 2.58–2.70 Å. In the eleventh Na site, Na is bonded in a 3-coordinate geometry to three H atoms. There are a spread of Na–H bond distances ranging from 2.26–2.55 Å. In the twelfth Na site, Na is bonded in a 3-coordinate geometry to three H atoms. There are a spread of Na–H bond distances ranging from 2.26–2.48 Å. In the thirteenth Na site, Na is bonded in a 3-coordinate geometry to three H atoms. There are a spread of Na–H bond distances ranging from 2.30–2.44 Å. In the fourteenth Na site, Na is bonded in a 1-coordinate geometry to one H atom. The Na–H bond length is 2.53 Å. In the fifteenth Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.27–2.44 Å. In the sixteenth Na site, Na is bonded in a distorted bent 120 degrees geometry to two H atoms. There are one shorter (2.44 Å) and one longer (2.48 Å) Na–H bond lengths. In the seventeenth Na site, Na is bonded in a distorted bent 120 degrees geometry to two H atoms. There are one shorter (2.33 Å) and one longer (2.39 Å) Na–H bond lengths. In the eighteenth Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.23–2.54 Å. In the nineteenth Na site, Na is bonded in a distorted square co-planar geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.24–2.46 Å. In the twentieth Na site, Na is bonded in a 1-coordinate geometry to three H atoms. There are a spread of Na–H bond distances ranging from 2.44–2.61 Å. In the twenty-first Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.35–2.49 Å. In the twenty-second Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.28–2.43 Å. In the twenty-third Na site, Na is bonded in a distorted bent 120 degrees geometry to two H atoms. There are one shorter (2.34 Å) and one longer (2.41 Å) Na–H bond lengths. In the twenty-fourth Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.33–2.40 Å. In the twenty-fifth Na site, Na is bonded in a distorted bent 120 degrees geometry to two H atoms. Both Na–H bond lengths are 2.39 Å. In the twenty-sixth Na site, Na is bonded in a distorted bent 120 degrees geometry to two H atoms. There are one shorter (2.40 Å) and one longer (2.44 Å) Na–H bond lengths. In the twenty-seventh Na site, Na is bonded in a distorted bent 120 degrees geometry to two H atoms. There are one shorter (2.44 Å) and one longer (2.46 Å) Na–H bond lengths. In the twenty-eighth Na site, Na is bonded in a 4-coordinate geometry to three H atoms. There are a spread of Na–H bond distances ranging from 2.35–2.55 Å. In the twenty-ninth Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.26–2.38 Å. In the thirtieth Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.29–2.41 Å. In the thirty-first Na site, Na is bonded in a 6-coordinate geometry to three Be and three H atoms. There are a spread of Na–Be bond distances ranging from 2.88–3.11 Å. There are a spread of Na–H bond distances ranging from 2.59–2.72 Å. In the thirty-second Na site, Na is bonded in a distorted bent 120 degrees geometry to two H atoms. There are one shorter (2.31 Å) and one longer (2.48 Å) Na–H bond lengths. In the thirty-third Na site, Na is bonded in a 3-coordinate geometry to three H atoms. There are a spread of Na–H bond distances ranging from 2.25–2.50 Å. In the thirty-fourth Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.30–2.40 Å. In the thirty-fifth Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.31–2.40 Å. In the thirty-sixth Na site, Na is bonded in a 2-coordinate geometry to two H atoms. There are one shorter (2.39 Å) and one longer (2.44 Å) Na–H bond lengths. In the thirty-seventh Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.27–2.43 Å. In the thirty-eighth Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.24–2.39 Å. In the thirty-ninth Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.28–2.44 Å. In the fortieth Na site, Na is bonded in a distorted bent 120 degrees geometry to two H atoms. There are one shorter (2.31 Å) and one longer (2.38 Å) Na–H bond lengths. In the forty-first Na site, Na is bonded in a distorted bent 120 degrees geometry to two H atoms. There are one shorter (2.46 Å) and one longer (2.55 Å) Na–H bond lengths. In the forty-second Na site, Na is bonded in a 2-coordinate geometry to two H atoms. There are one shorter (2.44 Å) and one longer (2.56 Å) Na–H bond lengths. In the forty-third Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.33–2.42 Å. In the forty-fourth Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.32–2.39 Å. In the forty-fifth Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.23–2.53 Å. In the forty-sixth Na site, Na is bonded in a distorted bent 120 degrees geometry to two H atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Na–H bond lengths. In the forty-seventh Na site, Na is bonded in a distorted bent 120 degrees geometry to two H atoms. There are one shorter (2.39 Å) and one longer (2.41 Å) Na–H bond lengths. In the forty-eighth Na site, Na is bonded in a distorted bent 120 degrees geometry to two H atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Na–H bond lengths. There are twenty-four inequivalent Be sites. In the first Be site, Be is bonded in a distorted bent 120 degrees geometry to one Na and two H atoms. There is one shorter (1.40 Å) and one longer (1.42 Å) Be–H bond length. In the second Be site, Be is bonded in a single-bond geometry to one Na and one H atom. The Be–H bond length is 1.43 Å. In the third Be site, Be is bonded in a single-bond geometry to one Na and one H atom. The Be–H bond length is 1.43 Å. In the fourth Be site, Be is bonded in a water-like geometry to two H atoms. Both Be–H bond lengths are 1.42 Å. In the fifth Be site, Be is bonded in a bent 120 degrees geometry to two H atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) Be–H bond length. In the sixth Be site, Be is bonded in a bent 120 degrees geometry to two H atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) Be–H bond length. In the seventh Be site, Be is bonded in a single-bond geometry to one Na and one H atom. The Be–H bond length is 1.43 Å. In the eighth Be site, Be is bonded in a distorted bent 120 degrees geometry to one Na and two H atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) Be–H bond length. In the ninth Be site, Be is bonded in a water-like geometry to two H atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) Be–H bond length. In the tenth Be site, Be is bonded in a bent 120 degrees geometry to two H atoms. Both Be–H bond lengths are 1.42 Å. In the eleventh Be site, Be is bonded in a bent 120 degrees geometry to two H atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) Be–H bond length. In the twelfth Be site, Be is bonded in a water-like geometry to two H atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) Be–H bond length. In the thirteenth Be site, Be is bonded in a distorted water-like geometry to two H atoms. Both Be–H bond lengths are 1.42 Å. In the fourteenth Be site, Be is bonded in a water-like geometry to two H atoms. Both Be–H bond lengths are 1.42 Å. In the fifteenth Be site, Be is bonded in a water-like geometry to two H atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) Be–H bond length. In the sixteenth Be site, Be is bonded in a bent 120 degrees geometry to two H atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) Be–H bond length. In the seventeenth Be site, Be is bonded in a water-like geometry to one Na and two H atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) Be–H bond length. In the eighteenth Be site, Be is bonded in a bent 120 degrees geometry to two H atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) Be–H bond length. In the nineteenth Be site, Be is bonded in a water-like geometry to two H atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) Be–H bond length. In the twentieth Be site, Be is bonded in a bent 120 degrees geometry to two H atoms. Both Be–H bond lengths are 1.42 Å. In the twenty-first Be site, Be is bonded in a water-like geometry to two H atoms. Both Be–H bond lengths are 1.42 Å. In the twenty-second Be site, Be is bonded in a bent 120 degrees geometry to two H atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) Be–H bond length. In the twenty-third Be site, Be is bonded in a water-like geometry to two H atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) Be–H bond length. In the twenty-fourth Be site, Be is bonded in a water-like geometry to one Na and two H atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) Be–H bond length. There are forty-five inequivalent H sites. In the first H site, H is bonded to three Na and one Be atom to form distorted corner-sharing HNa3Be tetrahedra. In the second H site, H is bonded in a 4-coordinate geometry to three Na and one Be atom. In the third H site, H is bonded in a 1-coordinate geometry to three Na and one Be atom. In the fourth H site, H is bonded to four Na and one Be atom to form distorted corner-sharing HNa4Be trigonal bipyramids. In the fifth H site, H is bonded in a 1-coordinate geometry to three Na and one Be atom. In the sixth H site, H is bonded in a distorted rectangular see-saw-like geometry to three Na and one Be atom. In the seventh H site, H is bonded in a distorted rectangular see-saw-li

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7(Ga3Te5)8 by Materials Project

Li7(Ga3Te5)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Te+1.98- atoms to form distorted LiTe6 octahedra that share corners with two equivalent LiTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–27°. There are a spread of Li–Te bond distances ranging from 3.00–3.48 Å. In the second Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three Te+1.98- atoms. There are a spread of Li–Te bond distances ranging from 2.67–2.70 Å. In the third Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three Te+1.98- atoms. There are a spread of Li–Te bond distances ranging from 2.68–2.71 Å. In the fourth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three Te+1.98- atoms. There are a spread of Li–Te bond distances ranging from 2.77–2.81 Å. In the fifth Li1+ site, Li1+ is bonded to six Te+1.98- atoms to form distorted LiTe6 octahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Li–Te bond distances ranging from 2.99–3.46 Å. In the sixth Li1+ site, Li1+ is bonded to six Te+1.98- atoms to form distorted LiTe6 octahedra that share corners with three LiTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–28°. There are a spread of Li–Te bond distances ranging from 3.00–3.48 Å. In the seventh Li1+ site, Li1+ is bonded to six Te+1.98- atoms to form distorted LiTe6 octahedra that share corners with two LiTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–28°. There are a spread of Li–Te bond distances ranging from 3.01–3.51 Å. There are twenty-four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra and corners with six GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ga–Te bond distances ranging from 2.65–2.72 Å. In the second Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share corners with six GaTe4 tetrahedra and an edgeedge with one LiTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.64–2.72 Å. In the third Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra and corners with six GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ga–Te bond distances ranging from 2.65–2.72 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one LiTe6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ga–Te bond distances ranging from 2.65–2.72 Å. In the fifth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ga–Te bond distances ranging from 2.63–2.72 Å. In the sixth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ga–Te bond distances ranging from 2.63–2.72 Å. In the seventh Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.61–2.70 Å. In the eighth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ga–Te bond distances ranging from 2.63–2.72 Å. In the ninth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ga–Te bond distances ranging from 2.63–2.72 Å. In the tenth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.61–2.72 Å. In the eleventh Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share corners with six GaTe4 tetrahedra and an edgeedge with one LiTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.63–2.72 Å. In the twelfth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one LiTe6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ga–Te bond distances ranging from 2.65–2.72 Å. In the thirteenth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one LiTe6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Ga–Te bond distances ranging from 2.65–2.71 Å. In the fourteenth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra and corners with six GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ga–Te bond distances ranging from 2.65–2.72 Å. In the fifteenth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ga–Te bond distances ranging from 2.62–2.71 Å. In the sixteenth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ga–Te bond distances ranging from 2.63–2.70 Å. In the seventeenth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ga–Te bond distances ranging from 2.62–2.70 Å. In the eighteenth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.62–2.72 Å. In the nineteenth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.61–2.70 Å. In the twentieth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Ga–Te bond distances ranging from 2.63–2.70 Å. In the twenty-first Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra and corners with six GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ga–Te bond distances ranging from 2.64–2.72 Å. In the twenty-second Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share corners with six GaTe4 tetrahedra and an edgeedge with one LiTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.63–2.71 Å. In the twenty-third Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share corners with six GaTe4 tetrahedra and an edgeedge with one LiTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.64–2.72 Å. In the twenty-fourth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one LiTe6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Ga–Te bond distances ranging from 2.65–2.71 Å. There are forty inequivalent Te+1.98- sites. In the first Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the second Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the third Te+1.98- site, Te+1.98- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ga3+ atoms. In the fourth Te+1.98- site, Te+1.98- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ga3+ atoms. In the fifth Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to one Li1+ and two Ga3+ atoms. In the sixth Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to one Li1+ and two Ga3+ atoms. In the seventh Te+1.98- site, Te+1.98- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the eighth Te+1.98- site, Te+1.98- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the ninth Te+1.98- site, Te+1.98- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ga3+ atoms. In the tenth Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to one Li1+ and two Ga3+ atoms. In the eleventh Te+1.98- site, Te+1.98- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ga3+ atoms. In the twelfth Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to one Li1+ and two Ga3+ atoms. In the thirteenth Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the fourteenth Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the fifteenth Te+1.98- site, Te+1.98- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ga3+ atoms. In the sixteenth Te+1.98- site, Te+1.98- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ga3+ atoms. In the seventeenth Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the eighteenth Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the nineteenth Te+1.98- site, Te+1.98- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ga3+ atoms. In the twentieth Te+1.98- site, Te+1.98- is bonded in a 4-coordinate geometry to two Li1+ and two Ga3+ atoms. In th

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Fe14Cu11S27 by Materials Project

Ba6Fe14Cu11S27 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.10–3.36 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.10–3.36 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.15–3.34 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.17–3.32 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.37 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.14–3.34 Å. There are fourteen inequivalent Fe+2.21+ sites. In the first Fe+2.21+ site, Fe+2.21+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two FeS4 tetrahedra, corners with three CuS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–S bond distances ranging from 2.29–2.35 Å. In the second Fe+2.21+ site, Fe+2.21+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS4 tetrahedra, corners with three FeS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–S bond distances ranging from 2.29–2.37 Å. In the third Fe+2.21+ site, Fe+2.21+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two FeS4 tetrahedra, corners with three CuS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–S bond distances ranging from 2.31–2.36 Å. In the fourth Fe+2.21+ site, Fe+2.21+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two FeS4 tetrahedra, corners with three CuS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–S bond distances ranging from 2.31–2.36 Å. In the fifth Fe+2.21+ site, Fe+2.21+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one FeS6 octahedra, a cornercorner with one CuS4 tetrahedra, corners with four FeS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–S bond distances ranging from 2.31–2.37 Å. In the sixth Fe+2.21+ site, Fe+2.21+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two FeS4 tetrahedra, corners with three CuS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–S bond distances ranging from 2.33–2.35 Å. In the seventh Fe+2.21+ site, Fe+2.21+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two FeS4 tetrahedra, corners with three CuS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–S bond distances ranging from 2.29–2.37 Å. In the eighth Fe+2.21+ site, Fe+2.21+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS4 tetrahedra, corners with three FeS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–S bond distances ranging from 2.30–2.36 Å. In the ninth Fe+2.21+ site, Fe+2.21+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS4 tetrahedra, corners with three FeS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Fe–S bond distances ranging from 2.33–2.36 Å. In the tenth Fe+2.21+ site, Fe+2.21+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with eleven CuS4 tetrahedra and corners with thirteen FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.36–2.42 Å. In the eleventh Fe+2.21+ site, Fe+2.21+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one FeS6 octahedra, a cornercorner with one FeS4 tetrahedra, corners with four CuS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–S bond distances ranging from 2.30–2.35 Å. In the twelfth Fe+2.21+ site, Fe+2.21+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one FeS6 octahedra, a cornercorner with one FeS4 tetrahedra, corners with four CuS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Fe–S bond distances ranging from 2.28–2.37 Å. In the thirteenth Fe+2.21+ site, Fe+2.21+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two FeS4 tetrahedra, corners with three CuS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–S bond distances ranging from 2.29–2.35 Å. In the fourteenth Fe+2.21+ site, Fe+2.21+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one FeS6 octahedra, a cornercorner with one FeS4 tetrahedra, corners with four CuS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Fe–S bond distances ranging from 2.28–2.37 Å. There are eleven inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one FeS6 octahedra, a cornercorner with one CuS4 tetrahedra, corners with four FeS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Cu–S bond distances ranging from 2.30–2.38 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one FeS6 octahedra, a cornercorner with one CuS4 tetrahedra, corners with four FeS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Cu–S bond distances ranging from 2.30–2.38 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one FeS6 octahedra, a cornercorner with one CuS4 tetrahedra, corners with four FeS4 tetrahedra, and edges with three FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Cu–S bond distances ranging from 2.29–2.39 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS4 tetrahedra, corners with three FeS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Cu–S bond distances ranging from 2.29–2.37 Å. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one FeS6 octahedra, a cornercorner with one CuS4 tetrahedra, corners with four FeS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Cu–S bond distances ranging from 2.28–2.37 Å. In the sixth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS4 tetrahedra, corners with three FeS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Cu–S bond distances ranging from 2.29–2.37 Å. In the seventh Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS4 tetrahedra, corners with three FeS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Cu–S bond distances ranging from 2.29–2.37 Å. In the eighth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS4 tetrahedra, corners with three FeS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Cu–S bond distances ranging from 2.29–2.38 Å. In the ninth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS4 tetrahedra, corners with three FeS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Cu–S bond distances ranging from 2.29–2.38 Å. In the tenth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS4 tetrahedra, corners with three FeS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Cu–S bond distances ranging from 2.29–2.38 Å. In the eleventh Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS4 tetrahedra, corners with three FeS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Cu–S bond distances ranging from 2.29–2.38 Å. There are twenty-seven inequivalent S2- sites. In the first S2- site, S2- is bonded to six Ba2+ atoms to form face-sharing SBa6 octahedra. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two Ba2+, two Fe+2.21+, and two Cu1+ atoms. In the third S2- site, S2- is bonded to three Ba2+, two Fe+2.21+, and one Cu1+ atom to form distorted SBa3Fe2Cu octahedra that share corners with three SBa3Fe2Cu octahedra, edges with three SBa3Fe3 octahedra, and a faceface with one SBa6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. In the fourth S2- site, S2- is bonded to three Ba2+ and three Fe+2.21+ atoms to form distorted SBa3Fe3 octahedra that share corners with three SBa3Fe2Cu octahedra, edges with three SBa3Fe2Cu octahedra, and a faceface with one SBa6 octahedra. The corner-sharing octahedral tilt angles are 30°. In the fifth S2- site, S2- is bonded to three Ba2+, two Fe+2.21+, and one C

36 MATERIALS SCIENCE↗