Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “CoO4”

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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaCaFe2Co2O7 by Materials Project

BaCaFe2Co2O7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, edges with five FeO4 tetrahedra, edges with seven CoO4 tetrahedra, and faces with four CaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.97–3.44 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, edges with five CoO4 tetrahedra, edges with seven FeO4 tetrahedra, and faces with four CaO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.04–3.30 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with five FeO4 tetrahedra, corners with seven CoO4 tetrahedra, and faces with four BaO12 cuboctahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.42 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with five CoO4 tetrahedra, corners with seven FeO4 tetrahedra, and faces with four BaO12 cuboctahedra. There are a spread of Ca–O bond distances ranging from 2.26–2.41 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent CaO6 octahedra, corners with two equivalent FeO4 tetrahedra, corners with four CoO4 tetrahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Fe–O bond distances ranging from 1.84–1.94 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent CaO6 octahedra, corners with two equivalent FeO4 tetrahedra, corners with four CoO4 tetrahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Fe–O bond distances ranging from 1.84–1.97 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three CaO6 octahedra, corners with two equivalent CoO4 tetrahedra, corners with four FeO4 tetrahedra, and edges with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Fe–O bond distances ranging from 1.94–2.06 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three CaO6 octahedra, corners with two FeO4 tetrahedra, corners with four equivalent CoO4 tetrahedra, and edges with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Co–O bond distances ranging from 1.87–1.91 Å. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three CaO6 octahedra, corners with two FeO4 tetrahedra, corners with four CoO4 tetrahedra, and edges with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Co–O bond distances ranging from 1.92–2.04 Å. In the third Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three CaO6 octahedra, corners with six FeO4 tetrahedra, and edges with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Co–O bond distances ranging from 1.83–1.94 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Ca2+, one Fe3+, and one Co2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Ca2+, one Fe3+, and one Co2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Ca2+, one Fe3+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Ca2+, and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a tetrahedral geometry to three Fe3+ and one Co2+ atom. In the sixth O2- site, O2- is bonded in a tetrahedral geometry to one Fe3+ and three Co2+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, one Ca2+, and two equivalent Co2+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ba2+, one Ca2+, and two Co2+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ba2+, one Ca2+, and two equivalent Fe3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, one Ca2+, one Fe3+, and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlCoP2NO8 by Materials Project

(CoAl(PO4)2)2N2 is quartz (alpha)-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of four ammonia molecules and one CoAl(PO4)2 framework. In the CoAl(PO4)2 framework, there are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra. There is one shorter (1.83 Å) and three longer (1.85 Å) Co–O bond length. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.83–1.87 Å. In the third Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.83–1.86 Å. In the fourth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.84–1.87 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There is three shorter (1.76 Å) and one longer (1.77 Å) Al–O bond length. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO4 tetrahedra and corners with two AlO4 tetrahedra. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO4 tetrahedra and corners with three AlO4 tetrahedra. All P–O bond lengths are 1.54 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO4 tetrahedra and corners with three AlO4 tetrahedra. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO4 tetrahedra and corners with two AlO4 tetrahedra. All P–O bond lengths are 1.54 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three CoO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three CoO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO4 tetrahedra and corners with two AlO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO4 tetrahedra and corners with two AlO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Sr2Sm2Co4O15 by Materials Project

Ba4Sr2Sm2Co4O15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.40 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.07 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.33 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.43 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.30 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.39 Å. In the seventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share faces with two equivalent CoO6 octahedra and faces with three CoO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.67–3.24 Å. In the eighth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share faces with two equivalent CoO6 octahedra and faces with three CoO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.78–3.26 Å. There are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six CoO4 tetrahedra and faces with two equivalent SrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.48–2.59 Å. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six CoO4 tetrahedra and faces with two equivalent SrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.46–2.61 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.73 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.73 Å. There are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.61 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.54 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.61 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.58 Å. There are eight inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are a spread of Co–O bond distances ranging from 1.92–2.07 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are a spread of Co–O bond distances ranging from 1.89–2.22 Å. In the third Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two SrO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–62°. There are a spread of Co–O bond distances ranging from 1.82–1.94 Å. In the fourth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two SrO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–61°. There are a spread of Co–O bond distances ranging from 1.81–1.95 Å. In the fifth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two SrO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–63°. There are a spread of Co–O bond distances ranging from 1.82–1.94 Å. In the sixth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two SrO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–62°. There are a spread of Co–O bond distances ranging from 1.82–1.90 Å. In the seventh Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two SrO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–65°. There are a spread of Co–O bond distances ranging from 1.81–1.93 Å. In the eighth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two SrO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–62°. There are a spread of Co–O bond distances ranging from 1.81–1.93 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Sr2+, one Sm3+, and two Co3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Sm3+, and two Co3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Sr2+, one Sm3+, and two Co3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Sr2+, one Sm3+, and two Co3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Sr2+, one Sm3+, and two Co3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Sm3+, and two Co3+ atoms. In the seventh O2- site, O2- is bonded to three Ba2+, two Sm3+, and one Co3+ atom to form distorted face-sharing OBa3Sm2Co octahedra. In the eighth O2- site, O2- is bonded to three Ba2+, one Sr2+, one Sm3+, and one Co3+ atom to form distorted face-sharing OBa3SrSmCo octahedra. In the ninth O2- site, O2- is bonded to three Ba2+, one Sr2+, one Sm3+, and one Co3+ atom to form distorted face-sharing OBa3SrSmCo octahedra. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two Sm3+, and one Co3+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Sr2+, one Sm3+, and one Co3+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Sr2+, one Sm3+, and one Co3+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, two Sr2+, and one Co3+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, two Sr2+, and one Co3+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, two Sr2+, and one Co3+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, two Sr2+, and one Co3+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two Sr2+, and one Co3+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, two Sr2+, and one Co3+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Sm3+, and one Co3+ atom. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two Sm3+, and one Co3+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Sr2+, one Sm3+, and one Co3+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Sm3+, and one Co3+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Sr2+, one Sm3+, and one Co3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two Sm3+, and one Co3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Sr2+, one Sm3+, and one Co3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two Sm3+, and one Co3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Sm3+, and one Co3+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Sr2+, one Sm3+, and one Co3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Sm3+, and one Co3+ atom. In the thirtieth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two Sm3+, and one Co3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Sr2La2Co4O15 by Materials Project

Ba4Sr2La2Co4O15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share faces with two equivalent CoO6 octahedra and faces with three CoO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.77–3.25 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share faces with two equivalent CoO6 octahedra and faces with three CoO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.77–3.24 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.07 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.37 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.43 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.37 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.07 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.41 Å. There are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six CoO4 tetrahedra and faces with two equivalent SrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.49–2.62 Å. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six CoO4 tetrahedra and faces with two equivalent SrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.49–2.62 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.73 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.73 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.68 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.68 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.69 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.68 Å. There are eight inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two SrO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–63°. There are a spread of Co–O bond distances ranging from 1.81–1.94 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two SrO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–64°. There are a spread of Co–O bond distances ranging from 1.82–1.94 Å. In the third Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two SrO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–63°. There are a spread of Co–O bond distances ranging from 1.83–1.92 Å. In the fourth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two SrO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–64°. There are a spread of Co–O bond distances ranging from 1.82–1.94 Å. In the fifth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two SrO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–63°. There are a spread of Co–O bond distances ranging from 1.81–1.94 Å. In the sixth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two SrO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–64°. There is two shorter (1.83 Å) and two longer (1.92 Å) Co–O bond length. In the seventh Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are a spread of Co–O bond distances ranging from 1.86–2.26 Å. In the eighth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are a spread of Co–O bond distances ranging from 1.86–2.26 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two La3+, and one Co3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Sr2+, one La3+, and one Co3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one La3+, and one Co3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two La3+, and one Co3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Sr2+, one La3+, and one Co3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Sr2+, one La3+, and one Co3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two La3+, and one Co3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Sr2+, one La3+, and one Co3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Sr2+, one La3+, and one Co3+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two La3+, and one Co3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Sr2+, one La3+, and one Co3+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one La3+, and one Co3+ atom. In the thirteenth O2- site, O2- is bonded to three Ba2+, one Sr2+, one La3+, and one Co3+ atom to form distorted face-sharing OBa3SrLaCo octahedra. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Sr2+, one La3+, and one Co3+ atom. In the fifteenth O2- site, O2- is bonded to three Ba2+, two La3+, and one Co3+ atom to form distorted OBa3La2Co octahedra that share corners with two equivalent OBa3La2Co octahedra and a faceface with one OBa3SrLaCo octahedra. The corner-sharing octahedral tilt angles are 35°. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Sr2+, one La3+, and one Co3+ atom. In the seventeenth O2- site, O2- is bonded to three Ba2+, one Sr2+, one La3+, and one Co3+ atom to form distorted face-sharing OBa3SrLaCo octahedra. In the eighteenth O2- site, O2- is bonded to three Ba2+, two La3+, and one Co3+ atom to form distorted OBa3La2Co octahedra that share corners with two equivalent OBa3La2Co octahedra and a faceface with one OBa3SrLaCo octahedra. The corner-sharing octahedral tilt angles are 35°. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two La3+, and two Co3+ atoms. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Sr2+, one La3+, and two Co3+ atoms. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Sr2+, one La3+, and two Co3+ atoms. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Sr2+, one La3+, and two Co3+ atoms. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two La3+, and two Co3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Sr2+, one La3+, and two Co3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, two Sr2+, and one Co3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two Sr2+, and one Co3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, two Sr2+, and one Co3+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two Sr2+, and one Co3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, two Sr2+, and one Co3+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, two Sr2+, and one Co3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(CoO2)2 by Materials Project

MnCo2O4 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five CoO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with five CoO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.20 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three MnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Mn–O bond distances ranging from 1.99–2.05 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with four CoO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with five CoO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.18 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CoO4 tetrahedra, edges with two MnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.17 Å. There are eight inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six MnO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Co–O bond distances ranging from 1.94–2.00 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three MnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Co–O bond distances ranging from 1.93–2.02 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with four CoO4 tetrahedra, edges with three MnO6 octahedra, and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–1.97 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five CoO4 tetrahedra, edges with three MnO6 octahedra, and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.94–1.97 Å. In the fifth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five CoO4 tetrahedra, edges with three MnO6 octahedra, and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.92–1.97 Å. In the sixth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with four CoO4 tetrahedra, edges with three MnO6 octahedra, and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.93–1.97 Å. In the seventh Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent CoO4 tetrahedra, edges with two MnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–1.96 Å. In the eighth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six MnO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Co–O bond distances ranging from 1.94–2.01 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+ and three Co3+ atoms. In the second O2- site, O2- is bonded to one Mn2+ and three Co3+ atoms to form distorted corner-sharing OMnCo3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two Co3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two Co3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mn2+ and three Co3+ atoms. In the sixth O2- site, O2- is bonded to two Mn2+ and two Co3+ atoms to form distorted corner-sharing OMn2Co2 tetrahedra. In the seventh O2- site, O2- is bonded to one Mn2+ and three Co3+ atoms to form distorted OMnCo3 tetrahedra that share corners with two OMn2Co2 tetrahedra, a cornercorner with one OMnCo3 trigonal pyramid, and an edgeedge with one OMn2Co2 tetrahedra. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mn2+ and three Co3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mn2+ and three Co3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mn2+ and three Co3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+ and three Co3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two Co3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two Co3+ atoms. In the fifteenth O2- site, O2- is bonded to two Mn2+ and two Co3+ atoms to form distorted OMn2Co2 tetrahedra that share corners with two OMn2Co2 tetrahedra, a cornercorner with one OMnCo3 trigonal pyramid, and an edgeedge with one OMnCo3 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg7Co17O32 by Materials Project

Mg7Co17O32 is Spinel-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six CoO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent CoO6 octahedra. There are four shorter (2.02 Å) and two longer (2.06 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six CoO4 tetrahedra, edges with two MgO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.07 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent CoO6 octahedra. There are four shorter (2.02 Å) and two longer (2.06 Å) Mg–O bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six CoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five CoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.05 Å. There are seven inequivalent Co+2.94+ sites. In the first Co+2.94+ site, Co+2.94+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six MgO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There is two shorter (1.84 Å) and two longer (1.93 Å) Co–O bond length. In the second Co+2.94+ site, Co+2.94+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six MgO6 octahedra and corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There is two shorter (1.84 Å) and two longer (1.93 Å) Co–O bond length. In the third Co+2.94+ site, Co+2.94+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six MgO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There is two shorter (1.85 Å) and two longer (1.92 Å) Co–O bond length. In the fourth Co+2.94+ site, Co+2.94+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four MgO6 octahedra. There is two shorter (1.91 Å) and four longer (1.95 Å) Co–O bond length. In the fifth Co+2.94+ site, Co+2.94+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra, edges with three MgO6 octahedra, and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.97 Å. In the sixth Co+2.94+ site, Co+2.94+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There is three shorter (1.92 Å) and one longer (1.99 Å) Co–O bond length. In the seventh Co+2.94+ site, Co+2.94+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent CoO6 octahedra. There is four shorter (1.90 Å) and two longer (1.95 Å) Co–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Co+2.94+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Co+2.94+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Co+2.94+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Co+2.94+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Co+2.94+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Co+2.94+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Co+2.94+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Co+2.94+ atoms. In the ninth O2- site, O2- is bonded to four Co+2.94+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Co+2.94+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Co+2.94+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Co+2.94+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4NbCo3O8 by Materials Project

Li4NbCo3O8 is Stannite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent NbO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with six CoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.10 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent NbO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with six CoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent NbO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with six CoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.13 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent NbO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with six CoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with eight LiO4 tetrahedra. There is two shorter (1.88 Å) and two longer (1.89 Å) Nb–O bond length. There are three inequivalent Co+2.33+ sites. In the first Co+2.33+ site, Co+2.33+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent NbO4 tetrahedra, corners with two equivalent CoO4 tetrahedra, and corners with eight LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.92–2.08 Å. In the second Co+2.33+ site, Co+2.33+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent NbO4 tetrahedra, corners with two equivalent CoO4 tetrahedra, and corners with eight LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.91–2.06 Å. In the third Co+2.33+ site, Co+2.33+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.88–1.90 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Nb5+, and one Co+2.33+ atom to form corner-sharing OLi2NbCo tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Nb5+, and one Co+2.33+ atom to form corner-sharing OLi2NbCo tetrahedra. In the third O2- site, O2- is bonded to two Li1+ and two Co+2.33+ atoms to form corner-sharing OLi2Co2 tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+ and two Co+2.33+ atoms to form corner-sharing OLi2Co2 tetrahedra. In the fifth O2- site, O2- is bonded to two Li1+ and two Co+2.33+ atoms to form corner-sharing OLi2Co2 tetrahedra. In the sixth O2- site, O2- is bonded to two Li1+, one Nb5+, and one Co+2.33+ atom to form corner-sharing OLi2NbCo tetrahedra. In the seventh O2- site, O2- is bonded to two Li1+ and two Co+2.33+ atoms to form corner-sharing OLi2Co2 tetrahedra. In the eighth O2- site, O2- is bonded to two Li1+, one Nb5+, and one Co+2.33+ atom to form corner-sharing OLi2NbCo tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8Co2O7 by Materials Project

Na8Co2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO4 tetrahedra, corners with four CoO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one NaO6 octahedra, and edges with two NaO4 tetrahedra. The corner-sharing octahedral tilt angles are 93°. There are a spread of Na–O bond distances ranging from 2.27–2.40 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.64 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with five NaO4 tetrahedra, edges with two NaO4 tetrahedra, edges with four CoO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 24°. There are a spread of Na–O bond distances ranging from 2.43–2.63 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with three NaO4 tetrahedra, corners with three CoO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one NaO6 octahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–55°. There are a spread of Na–O bond distances ranging from 2.30–2.48 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.76 Å. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.51 Å. In the seventh Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent NaO4 tetrahedra, corners with four CoO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 28–92°. There are a spread of Na–O bond distances ranging from 2.29–2.44 Å. In the eighth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with five NaO4 tetrahedra, an edgeedge with one NaO6 octahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one CoO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.42 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO4 tetrahedra, corners with six NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and edges with two equivalent NaO6 octahedra. There are a spread of Co–O bond distances ranging from 1.83–1.96 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO4 tetrahedra, corners with five NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, edges with two equivalent NaO6 octahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Co–O bond distances ranging from 1.83–1.96 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Co3+ atom to form distorted ONa5Co octahedra that share a cornercorner with one ONa5Co octahedra, a cornercorner with one ONa6Co pentagonal bipyramid, and edges with four ONa5Co octahedra. The corner-sharing octahedral tilt angles are 63°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Co3+ atoms. In the third O2- site, O2- is bonded to five Na1+ and one Co3+ atom to form distorted ONa5Co octahedra that share corners with two ONa5Co octahedra, edges with two ONa5Co octahedra, and edges with two equivalent ONa6Co pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 7–63°. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Co3+ atom. In the fifth O2- site, O2- is bonded to five Na1+ and one Co3+ atom to form distorted ONa5Co octahedra that share a cornercorner with one ONa5Co octahedra, a cornercorner with one ONa6Co pentagonal bipyramid, edges with two equivalent ONa5Co octahedra, and edges with two equivalent ONa6Co pentagonal bipyramids. The corner-sharing octahedral tilt angles are 7°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Co3+ atom. In the seventh O2- site, O2- is bonded to six Na1+ and one Co3+ atom to form distorted ONa6Co pentagonal bipyramids that share corners with two ONa5Co octahedra, edges with four ONa5Co octahedra, and an edgeedge with one ONa6Co pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–32°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Co2(SiO5)2 by Materials Project

Li5Co2(SiO5)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO4 tetrahedra, corners with three SiO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.11 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO4 tetrahedra, corners with three SiO4 tetrahedra, and corners with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.11 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with three SiO4 tetrahedra, and corners with four CoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CoO4 tetrahedra, corners with four SiO4 tetrahedra, and corners with seven LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.13 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CoO4 tetrahedra, corners with four SiO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.88–2.22 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.79–1.85 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.84–1.91 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra and corners with nine LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Co+3.50+ atoms. In the second O2- site, O2- is bonded to two Li1+ and two Co+3.50+ atoms to form corner-sharing OLi2Co2 tetrahedra. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form distorted corner-sharing OLi3Si tetrahedra. In the fifth O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form corner-sharing OLi3Si tetrahedra. In the sixth O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form corner-sharing OLi3Si tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co+3.50+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co+3.50+, and one Si4+ atom. In the ninth O2- site, O2- is bonded to two Li1+, one Co+3.50+, and one Si4+ atom to form corner-sharing OLi2CoSi tetrahedra. In the tenth O2- site, O2- is bonded to two Li1+, one Co+3.50+, and one Si4+ atom to form corner-sharing OLi2CoSi tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoO2 by Materials Project

Lix0CoO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO4 tetrahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.79–1.98 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO4 tetrahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.79–1.98 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.80–1.98 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO4 tetrahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.79–1.98 Å. In the fifth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.79–1.98 Å. In the sixth Co4+ site, Co4+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.84–1.93 Å. In the seventh Co4+ site, Co4+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There is three shorter (1.81 Å) and one longer (1.91 Å) Co–O bond length. In the eighth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.89 Å. In the ninth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.80–1.98 Å. In the tenth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO4 tetrahedra and edges with five CoO6 octahedra. There is one shorter (1.88 Å) and five longer (1.89 Å) Co–O bond length. In the eleventh Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.91 Å. In the twelfth Co4+ site, Co4+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Co–O bond distances ranging from 1.85–1.91 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Co4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two Co4+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two Co4+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two Co4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Co4+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to two Co4+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to two Co4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Co4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Co4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Co4+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Co4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co4+ atoms. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to three Co4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Co4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to three Co4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Co2O5 by Materials Project

Ca2Co2O5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.86 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.87 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.92 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.91 Å. There are seven inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Co–O bond distances ranging from 1.82–1.97 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Co–O bond distances ranging from 1.82–1.96 Å. In the third Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Co–O bond distances ranging from 1.80–1.99 Å. In the fourth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Co–O bond distances ranging from 1.82–1.97 Å. In the fifth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Co–O bond distances ranging from 1.84–2.17 Å. In the sixth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Co–O bond distances ranging from 1.93–2.18 Å. In the seventh Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Co–O bond distances ranging from 1.84–2.16 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two Co3+ atoms to form corner-sharing OCa2Co2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two Co3+ atoms to form corner-sharing OCa2Co2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two Co3+ atoms to form distorted corner-sharing OCa2Co2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and two Co3+ atoms to form distorted corner-sharing OCa2Co2 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and two Co3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and two Co3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Co3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Co3+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Co3+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Co3+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Co3+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Co19O32 by Materials Project

Mg5Co19O32 is Spinel-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There is three shorter (1.96 Å) and one longer (1.97 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. All Mg–O bond lengths are 1.97 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There is one shorter (1.96 Å) and three longer (1.97 Å) Mg–O bond length. In the fourth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There is one shorter (1.96 Å) and three longer (1.97 Å) Mg–O bond length. In the fifth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. All Mg–O bond lengths are 1.97 Å. There are eleven inequivalent Co+2.84+ sites. In the first Co+2.84+ site, Co+2.84+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO4 tetrahedra, corners with four MgO4 tetrahedra, and edges with six CoO6 octahedra. There is three shorter (1.93 Å) and three longer (1.94 Å) Co–O bond length. In the second Co+2.84+ site, Co+2.84+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six MgO4 tetrahedra and edges with six CoO6 octahedra. All Co–O bond lengths are 1.93 Å. In the third Co+2.84+ site, Co+2.84+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There is one shorter (1.95 Å) and three longer (1.96 Å) Co–O bond length. In the fourth Co+2.84+ site, Co+2.84+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO4 tetrahedra, corners with four MgO4 tetrahedra, and edges with six CoO6 octahedra. There is four shorter (1.93 Å) and two longer (1.94 Å) Co–O bond length. In the fifth Co+2.84+ site, Co+2.84+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent CoO4 tetrahedra, and edges with six CoO6 octahedra. There is three shorter (1.93 Å) and three longer (1.94 Å) Co–O bond length. In the sixth Co+2.84+ site, Co+2.84+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent CoO4 tetrahedra, and edges with six CoO6 octahedra. There is three shorter (1.93 Å) and three longer (1.94 Å) Co–O bond length. In the seventh Co+2.84+ site, Co+2.84+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three MgO4 tetrahedra, corners with three CoO4 tetrahedra, and edges with six CoO6 octahedra. There is three shorter (1.93 Å) and three longer (1.94 Å) Co–O bond length. In the eighth Co+2.84+ site, Co+2.84+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. All Co–O bond lengths are 1.96 Å. In the ninth Co+2.84+ site, Co+2.84+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There is one shorter (1.95 Å) and three longer (1.96 Å) Co–O bond length. In the tenth Co+2.84+ site, Co+2.84+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent CoO4 tetrahedra, and edges with six CoO6 octahedra. There is three shorter (1.93 Å) and three longer (1.94 Å) Co–O bond length. In the eleventh Co+2.84+ site, Co+2.84+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO4 tetrahedra, corners with four MgO4 tetrahedra, and edges with six CoO6 octahedra. There is three shorter (1.93 Å) and three longer (1.94 Å) Co–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Co+2.84+ atoms to form distorted OCo4 trigonal pyramids that share corners with two equivalent OMgCo3 tetrahedra, corners with ten OCo4 trigonal pyramids, an edgeedge with one OMgCo3 tetrahedra, and edges with two equivalent OCo4 trigonal pyramids. In the second O2- site, O2- is bonded to one Mg2+ and three Co+2.84+ atoms to form a mixture of distorted edge and corner-sharing OMgCo3 trigonal pyramids. In the third O2- site, O2- is bonded to one Mg2+ and three equivalent Co+2.84+ atoms to form distorted OMgCo3 tetrahedra that share corners with three equivalent OMgCo3 tetrahedra, corners with nine OCo4 trigonal pyramids, and edges with three equivalent OMgCo3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Mg2+ and three Co+2.84+ atoms to form distorted OMgCo3 trigonal pyramids that share a cornercorner with one OMgCo3 tetrahedra, corners with eleven OCo4 trigonal pyramids, and edges with three OMgCo3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Mg2+ and three equivalent Co+2.84+ atoms to form distorted OMgCo3 tetrahedra that share corners with three equivalent OMgCo3 tetrahedra, corners with nine equivalent OMgCo3 trigonal pyramids, and edges with three equivalent OCo4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Co+2.84+ atoms to form distorted OCo4 trigonal pyramids that share corners with twelve OCo4 trigonal pyramids and edges with three equivalent OMgCo3 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Mg2+ and three Co+2.84+ atoms to form distorted OMgCo3 trigonal pyramids that share corners with twelve OMgCo3 trigonal pyramids and edges with three OCo4 trigonal pyramids. In the eighth O2- site, O2- is bonded to four Co+2.84+ atoms to form distorted OCo4 trigonal pyramids that share corners with twelve OMgCo3 trigonal pyramids and edges with three OCo4 trigonal pyramids. In the ninth O2- site, O2- is bonded to four Co+2.84+ atoms to form distorted OCo4 trigonal pyramids that share corners with twelve OCo4 trigonal pyramids and edges with three equivalent OMgCo3 trigonal pyramids. In the tenth O2- site, O2- is bonded to four Co+2.84+ atoms to form a mixture of distorted edge and corner-sharing OCo4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Mg2+ and three Co+2.84+ atoms to form distorted OMgCo3 trigonal pyramids that share a cornercorner with one OMgCo3 tetrahedra, corners with eleven OCo4 trigonal pyramids, and edges with three OMgCo3 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Mg2+ and three equivalent Co+2.84+ atoms to form distorted OMgCo3 trigonal pyramids that share corners with twelve OCo4 trigonal pyramids and edges with three equivalent OMgCo3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to four Co+2.84+ atoms to form distorted OCo4 trigonal pyramids that share corners with two equivalent OMgCo3 tetrahedra, corners with ten OCo4 trigonal pyramids, an edgeedge with one OMgCo3 tetrahedra, and edges with two equivalent OCo4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Mg2+ and three equivalent Co+2.84+ atoms to form a mixture of distorted edge and corner-sharing OMgCo3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4CoO4 by Materials Project

Li4CoO4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent CoO4 tetrahedra, corners with four LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, and edges with three LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.88–2.29 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent CoO4 tetrahedra, corners with six LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.91–2.24 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, edges with two equivalent LiO4 tetrahedra, and edges with four LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent LiO4 tetrahedra, corners with four CoO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, edges with two equivalent LiO4 tetrahedra, and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.91–2.29 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent CoO4 tetrahedra, corners with six LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one CoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.09 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with six LiO4 trigonal pyramids, edges with two equivalent LiO4 tetrahedra, and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Co–O bond distances ranging from 1.77–1.88 Å. In the second Co4+ site, Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six LiO4 tetrahedra, corners with six LiO4 trigonal pyramids, and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Co–O bond distances ranging from 1.74–1.86 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Co4+ atom. In the second O2- site, O2- is bonded to three Li1+ and one Co4+ atom to form OLi3Co trigonal pyramids that share a cornercorner with one OLi6Co pentagonal bipyramid, corners with two equivalent OLi4Co trigonal bipyramids, a cornercorner with one OLi3Co trigonal pyramid, an edgeedge with one OLi6Co pentagonal bipyramid, and an edgeedge with one OLi4Co trigonal bipyramid. In the third O2- site, O2- is bonded to four Li1+ and one Co4+ atom to form distorted OLi4Co trigonal bipyramids that share corners with four equivalent OLi3Co trigonal pyramids and edges with two equivalent OLi6Co pentagonal bipyramids. In the fourth O2- site, O2- is bonded to six Li1+ and one Co4+ atom to form distorted OLi6Co pentagonal bipyramids that share a cornercorner with one OLi4Co trigonal bipyramid, corners with two equivalent OLi3Co trigonal pyramids, edges with three OLi4Co trigonal bipyramids, and edges with two equivalent OLi3Co trigonal pyramids. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Co4+ atom. In the sixth O2- site, O2- is bonded to four Li1+ and one Co4+ atom to form distorted OLi4Co trigonal bipyramids that share a cornercorner with one OLi6Co pentagonal bipyramid, an edgeedge with one OLi6Co pentagonal bipyramid, and edges with two equivalent OLi3Co trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5CoO4 by Materials Project

Na5CoO4 is Ilmenite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with six NaO4 tetrahedra, corners with four equivalent NaO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.59 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent CoO4 tetrahedra, corners with ten NaO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.40 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four equivalent CoO4 tetrahedra, corners with six NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, edges with three NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.31–2.44 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with eight NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with two NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.26–2.38 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with eight NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with two NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.34–2.37 Å. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with ten NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, edges with three NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Co–O bond distances ranging from 1.87–1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Co3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Co3+ atom. In the third O2- site, O2- is bonded to five Na1+ and one Co3+ atom to form a mixture of distorted edge and corner-sharing ONa5Co pentagonal pyramids. The corner-sharing octahedra tilt angles range from 51–61°. In the fourth O2- site, O2- is bonded to five Na1+ and one Co3+ atom to form a mixture of distorted edge and corner-sharing ONa5Co octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Co2O3 by Materials Project

Na2Co2O3 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.53 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight CoO4 tetrahedra, edges with three equivalent NaO6 octahedra, and edges with four CoO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.46–2.60 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six CoO4 tetrahedra, edges with five NaO6 octahedra, and edges with six CoO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.44–2.55 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three NaO6 octahedra, corners with five CoO4 tetrahedra, edges with three NaO6 octahedra, and an edgeedge with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–47°. There are a spread of Co–O bond distances ranging from 1.98–2.04 Å. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four NaO6 octahedra, corners with three equivalent CoO4 tetrahedra, edges with two NaO6 octahedra, and edges with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–55°. There are a spread of Co–O bond distances ranging from 1.99–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+ and three Co2+ atoms. In the second O2- site, O2- is bonded to three Na1+ and three Co2+ atoms to form a mixture of distorted edge and corner-sharing ONa3Co3 pentagonal pyramids. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Co12P8H4O37 by Materials Project

(NaCo3P2HO9)8O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one water molecule and one NaCo3P2HO9 framework. In the NaCo3P2HO9 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.83 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.82 Å. There are six inequivalent Co+2.17+ sites. In the first Co+2.17+ site, Co+2.17+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra, corners with four PO4 tetrahedra, corners with two equivalent CoO5 trigonal bipyramids, an edgeedge with one CoO6 octahedra, and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 2.02–2.39 Å. In the second Co+2.17+ site, Co+2.17+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra, corners with four PO4 tetrahedra, corners with two equivalent CoO5 trigonal bipyramids, an edgeedge with one CoO6 octahedra, and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 2.02–2.39 Å. In the third Co+2.17+ site, Co+2.17+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with four PO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 78°. There are a spread of Co–O bond distances ranging from 1.95–2.00 Å. In the fourth Co+2.17+ site, Co+2.17+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with four PO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 78°. There are a spread of Co–O bond distances ranging from 1.95–2.00 Å. In the fifth Co+2.17+ site, Co+2.17+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with two equivalent CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Co–O bond distances ranging from 2.04–2.08 Å. In the sixth Co+2.17+ site, Co+2.17+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with two equivalent CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Co–O bond distances ranging from 2.04–2.09 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent CoO4 tetrahedra, and corners with two CoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent CoO4 tetrahedra, and corners with two CoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra, corners with two CoO4 tetrahedra, and corners with two CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra, corners with two CoO4 tetrahedra, and corners with two CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Co+2.17+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Co+2.17+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co+2.17+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co+2.17+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Co+2.17+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Co+2.17+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co+2.17+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co+2.17+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Co+2.17+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Co+2.17+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Co+2.17+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+2.17+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to two Co+2.17+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to two Co+2.17+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Co+2.17+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Co+2.17+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Co+2.17+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Co+2.17+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9FeCo12(PO4)12 by Materials Project

Li9FeCo12(PO4)12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CoO4 tetrahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one CoO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.90–2.36 Å. In the second Li site, Li is bonded in a distorted trigonal planar geometry to three O atoms. There is one shorter (1.89 Å) and two longer (1.93 Å) Li–O bond length. In the third Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.27 Å. In the fourth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.90–2.52 Å. In the fifth Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are two shorter (2.26 Å) and two longer (2.27 Å) Li–O bond lengths. Fe is bonded in a distorted square co-planar geometry to four O atoms. There is two shorter (1.83 Å) and two longer (2.07 Å) Fe–O bond length. There are six inequivalent Co sites. In the first Co site, Co is bonded in a 4-coordinate geometry to one P and three O atoms. The Co–P bond length is 2.19 Å. There are a spread of Co–O bond distances ranging from 1.90–1.95 Å. In the second Co site, Co is bonded to five O atoms to form distorted CoO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and a cornercorner with one CoO4 trigonal pyramid. There are a spread of Co–O bond distances ranging from 1.74–2.16 Å. In the third Co site, Co is bonded in a 5-coordinate geometry to one P and four O atoms. The Co–P bond length is 2.24 Å. There are a spread of Co–O bond distances ranging from 1.87–2.35 Å. In the fourth Co site, Co is bonded to four O atoms to form CoO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two PO4 tetrahedra, and a cornercorner with one PO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.94–2.03 Å. In the fifth Co site, Co is bonded to four O atoms to form distorted CoO4 trigonal pyramids that share a cornercorner with one PO4 tetrahedra, a cornercorner with one CoO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.87–2.15 Å. In the sixth Co site, Co is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Co–O bond distances ranging from 1.90–2.56 Å. There are six inequivalent P sites. In the first P site, P is bonded in a distorted trigonal non-coplanar geometry to one Co and three O atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P site, P is bonded to five O atoms to form PO5 trigonal bipyramids that share a cornercorner with one CoO4 tetrahedra and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.56–1.83 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one CoO4 tetrahedra, a cornercorner with one PO5 trigonal bipyramid, and a cornercorner with one CoO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the fourth P site, P is bonded in a distorted trigonal non-coplanar geometry to one Co and three O atoms. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CoO4 tetrahedra, corners with two equivalent CoO5 trigonal bipyramids, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the sixth P site, P is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of P–O bond distances ranging from 1.56–1.65 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Li, one Co, and one P atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Co, and one P atom. In the third O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Co atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Co, and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Li and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Co, and one P atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two Li and one P atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Li, one Co, and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Co, and one P atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Co, and one P atom. In the eleventh O site, O is bonded in a water-like geometry to two P atoms. In the twelfth O site, O is bonded in an L-shaped geometry to two P atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Co and one P atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to two Co and one P atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Li and two P atoms. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one Co atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one P and one O atom. The O–O bond length is 1.44 Å. In the nineteenth O site, O is bonded in a 4-coordinate geometry to one Li, two Co, and one P atom. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one Co and one O atom. In the twenty-first O site, O is bonded in a tetrahedral geometry to two Li and two Co atoms. In the twenty-second O site, O is bonded in a trigonal planar geometry to three Co atoms. In the twenty-third O site, O is bonded in a trigonal planar geometry to two Co and one P atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Li, one Co, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Co2(SiO4)2 by Materials Project

Li3Co2(SiO4)2 is Clathrate-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent CoO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one CoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra, corners with four LiO4 tetrahedra, corners with four CoO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.16 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent CoO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one CoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.88–2.08 Å. There are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.84–1.91 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.93–2.03 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with six LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four CoO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Co+2.50+, and one Si4+ atom to form distorted corner-sharing OLi2CoSi tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Co+2.50+, and one Si4+ atom to form distorted corner-sharing OLi2CoSi tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co+2.50+, and one Si4+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Co+2.50+, and one Si4+ atom to form a mixture of edge and corner-sharing OLi2CoSi trigonal pyramids. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co+2.50+, and one Si4+ atom. In the sixth O2- site, O2- is bonded to two Li1+, one Co+2.50+, and one Si4+ atom to form a mixture of edge and corner-sharing OLi2CoSi tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co+2.50+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co+2.50+, and one Si4+ atom.

36 MATERIALS SCIENCE↗