Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Cr”

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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cr46(BC3)3 by Materials Project

Cr46(BC3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are forty-six inequivalent Cr sites. In the first Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.56 Å. Both Cr–C bond lengths are 2.14 Å. In the second Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.53 Å. The Cr–B bond length is 2.15 Å. The Cr–C bond length is 2.13 Å. In the third Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.51 Å. The Cr–B bond length is 2.14 Å. The Cr–C bond length is 2.12 Å. In the fourth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.52 Å. The Cr–B bond length is 2.15 Å. The Cr–C bond length is 2.12 Å. In the fifth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.50 Å. The Cr–B bond length is 2.14 Å. The Cr–C bond length is 2.11 Å. In the sixth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two B atoms. The Cr–Cr bond length is 2.48 Å. Both Cr–B bond lengths are 2.13 Å. In the seventh Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.56 Å. There are one shorter (2.13 Å) and one longer (2.14 Å) Cr–C bond lengths. In the eighth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.62 Å. Both Cr–C bond lengths are 2.13 Å. In the ninth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.61 Å. There are one shorter (2.11 Å) and one longer (2.12 Å) Cr–C bond lengths. In the tenth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.61 Å. There are one shorter (2.12 Å) and one longer (2.13 Å) Cr–C bond lengths. In the eleventh Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.65 Å. Both Cr–C bond lengths are 2.11 Å. In the twelfth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.60 Å. There are one shorter (2.11 Å) and one longer (2.12 Å) Cr–C bond lengths. In the thirteenth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.52 Å. The Cr–B bond length is 2.15 Å. The Cr–C bond length is 2.13 Å. In the fourteenth Cr site, Cr is bonded in a bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.55 Å. Both Cr–C bond lengths are 2.13 Å. In the fifteenth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.60 Å. There are one shorter (2.12 Å) and one longer (2.13 Å) Cr–C bond lengths. In the sixteenth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.60 Å. There are one shorter (2.11 Å) and one longer (2.13 Å) Cr–C bond lengths. In the seventeenth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.57 Å. The Cr–B bond length is 2.13 Å. The Cr–C bond length is 2.11 Å. In the eighteenth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.60 Å. There are one shorter (2.11 Å) and one longer (2.13 Å) Cr–C bond lengths. In the nineteenth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.55 Å. There are one shorter (2.13 Å) and one longer (2.14 Å) Cr–C bond lengths. In the twentieth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.61 Å. There are one shorter (2.13 Å) and one longer (2.14 Å) Cr–C bond lengths. In the twenty-first Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.51 Å. The Cr–B bond length is 2.15 Å. The Cr–C bond length is 2.13 Å. In the twenty-second Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.50 Å. The Cr–B bond length is 2.14 Å. The Cr–C bond length is 2.11 Å. In the twenty-third Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.51 Å. The Cr–B bond length is 2.14 Å. The Cr–C bond length is 2.12 Å. In the twenty-fourth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.57 Å. The Cr–B bond length is 2.13 Å. The Cr–C bond length is 2.11 Å. In the twenty-fifth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, two B, and one C atom. The Cr–Cr bond length is 2.38 Å. There are one shorter (2.13 Å) and one longer (2.14 Å) Cr–B bond lengths. The Cr–C bond length is 2.08 Å. In the twenty-sixth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, one B, and two C atoms. The Cr–Cr bond length is 2.39 Å. The Cr–B bond length is 2.13 Å. Both Cr–C bond lengths are 2.08 Å. In the twenty-seventh Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr and three C atoms. The Cr–Cr bond length is 2.42 Å. There are two shorter (2.09 Å) and one longer (2.10 Å) Cr–C bond lengths. In the twenty-eighth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr and three C atoms. The Cr–Cr bond length is 2.41 Å. There are a spread of Cr–C bond distances ranging from 2.08–2.10 Å. In the twenty-ninth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, one B, and two C atoms. The Cr–Cr bond length is 2.40 Å. The Cr–B bond length is 2.14 Å. There are one shorter (2.08 Å) and one longer (2.09 Å) Cr–C bond lengths. In the thirtieth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr and three C atoms. The Cr–Cr bond length is 2.41 Å. There are two shorter (2.09 Å) and one longer (2.10 Å) Cr–C bond lengths. In the thirty-first Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, one B, and two C atoms. The Cr–Cr bond length is 2.39 Å. The Cr–B bond length is 2.14 Å. There are one shorter (2.08 Å) and one longer (2.09 Å) Cr–C bond lengths. In the thirty-second Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, one B, and two C atoms. The Cr–Cr bond length is 2.39 Å. The Cr–B bond length is 2.14 Å. Both Cr–C bond lengths are 2.08 Å. In the thirty-third Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr and three C atoms. The Cr–Cr bond length is 2.42 Å. All Cr–C bond lengths are 2.09 Å. In the thirty-fourth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr and three C atoms. The Cr–Cr bond length is 2.41 Å. There are two shorter (2.09 Å) and one longer (2.10 Å) Cr–C bond lengths. In the thirty-fifth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, two B, and one C atom. The Cr–Cr bond length is 2.38 Å. There are one shorter (2.13 Å) and one longer (2.14 Å) Cr–B bond lengths. The Cr–C bond length is 2.08 Å. In the thirty-sixth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, one B, and two C atoms. The Cr–Cr bond length is 2.39 Å. The Cr–B bond length is 2.13 Å. Both Cr–C bond lengths are 2.08 Å. In the thirty-seventh Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, one B, and two C atoms. The Cr–Cr bond length is 2.39 Å. The Cr–B bond length is 2.14 Å. Both Cr–C bond lengths are 2.09 Å. In the thirty-eighth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, one B, and two C atoms. The Cr–Cr bond length is 2.41 Å. The Cr–B bond length is 2.14 Å. Both Cr–C bond lengths are 2.08 Å. In the thirty-ninth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, one B, and two C atoms. The Cr–Cr bond length is 2.40 Å. The Cr–B bond length is 2.14 Å. There are one shorter (2.08 Å) and one longer (2.10 Å) Cr–C bond lengths. In the fortieth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr and three C atoms. The Cr–Cr bond length is 2.41 Å. There are two shorter (2.09 Å) and one longer (2.10 Å) Cr–C bond lengths. In the forty-first Cr site, Cr is bonded in a 12-coordinate geometry to twelve Cr and one B atom. The Cr–B bond length is 2.76 Å. In the forty-second Cr site, Cr is bonded in a 12-coordinate geometry to twelve Cr and two B atoms. There are one shorter (2.78 Å) and one longer (2.80 Å) Cr–B bond lengths. In the forty-third Cr site, Cr is bonded in a distorted tetrahedral geometry to four Cr atoms. In the forty-fourth Cr site, Cr is bonded in a distorted tetrahedral geometry to four Cr atoms. In the forty-fifth Cr site, Cr is bonded in a distorted tetrahedral geometry to four Cr atoms. In the forty-sixth Cr site, Cr is bonded in a distorted tetrahedral geometry to four Cr atoms. There are three inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to nine Cr atoms. In the second B site, B is bonded in a 8-coordinate geometry to nine Cr atoms. In the third B site, B is bonded in a 8-coordinate geometry to nine Cr atoms. There are nine inequivalent C sites. In the first C site, C is bonded in a 8-coordinate geometry to eight Cr atoms. In the second C site, C is bonded in a 8-coordinate geometry to eight Cr atoms. In the third C site, C is bonded in a 8-coordinate geometry to eight Cr atoms. In the fourth C site, C is bonded in a 8-coordinate geometry to eight Cr atoms. In the fifth C site, C is bonded in a 8-coordinate geometry to eight Cr atoms. In the sixth C site, C is bonded in a 8-coordinate geometry to eight Cr atoms. In the seventh C site, C is bonded in a 8-coordinate geometry to eight Cr atoms. In the eighth C site, C is bonded in a 8-coordinate geometry to eight Cr atoms. In the ninth C site, C is bonded in a 8-coordinate geometry to eight Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr23Ga26Fe3 by Materials Project

Cr23Fe3Ga26 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to three Cr, two Fe, and seven Ga atoms. There are a spread of Cr–Cr bond distances ranging from 2.74–2.81 Å. Both Cr–Fe bond lengths are 2.57 Å. There are a spread of Cr–Ga bond distances ranging from 2.54–2.69 Å. In the second Cr site, Cr is bonded in a 12-coordinate geometry to four Cr, one Fe, and seven Ga atoms. There are a spread of Cr–Cr bond distances ranging from 2.55–2.84 Å. The Cr–Fe bond length is 2.58 Å. There are a spread of Cr–Ga bond distances ranging from 2.54–2.70 Å. In the third Cr site, Cr is bonded in a 12-coordinate geometry to four Cr, one Fe, and seven Ga atoms. There are a spread of Cr–Cr bond distances ranging from 2.52–2.82 Å. The Cr–Fe bond length is 2.58 Å. There are a spread of Cr–Ga bond distances ranging from 2.56–2.71 Å. In the fourth Cr site, Cr is bonded in a 12-coordinate geometry to five Cr and seven Ga atoms. There are a spread of Cr–Cr bond distances ranging from 2.52–2.82 Å. There are a spread of Cr–Ga bond distances ranging from 2.56–2.73 Å. In the fifth Cr site, Cr is bonded in a 12-coordinate geometry to four Cr, one Fe, and seven Ga atoms. There are a spread of Cr–Cr bond distances ranging from 2.50–2.82 Å. The Cr–Fe bond length is 2.56 Å. There are a spread of Cr–Ga bond distances ranging from 2.55–2.70 Å. In the sixth Cr site, Cr is bonded in a 12-coordinate geometry to four Cr, one Fe, and seven Ga atoms. There are a spread of Cr–Cr bond distances ranging from 2.56–2.83 Å. The Cr–Fe bond length is 2.61 Å. There are a spread of Cr–Ga bond distances ranging from 2.55–2.70 Å. In the seventh Cr site, Cr is bonded in a 12-coordinate geometry to five Cr and seven Ga atoms. There are two shorter (2.52 Å) and one longer (2.80 Å) Cr–Cr bond lengths. There are a spread of Cr–Ga bond distances ranging from 2.61–2.71 Å. In the eighth Cr site, Cr is bonded in a 12-coordinate geometry to five Cr and seven Ga atoms. There are a spread of Cr–Cr bond distances ranging from 2.50–2.80 Å. There are a spread of Cr–Ga bond distances ranging from 2.59–2.71 Å. In the ninth Cr site, Cr is bonded in a 12-coordinate geometry to four Cr, one Fe, and seven Ga atoms. There are one shorter (2.57 Å) and one longer (2.58 Å) Cr–Cr bond lengths. The Cr–Fe bond length is 2.72 Å. There are a spread of Cr–Ga bond distances ranging from 2.54–2.73 Å. In the tenth Cr site, Cr is bonded in a 12-coordinate geometry to four Cr, one Fe, and seven Ga atoms. There are one shorter (2.54 Å) and one longer (2.56 Å) Cr–Cr bond lengths. The Cr–Fe bond length is 2.74 Å. There are a spread of Cr–Ga bond distances ranging from 2.55–2.73 Å. In the eleventh Cr site, Cr is bonded in a 12-coordinate geometry to four Cr, one Fe, and seven Ga atoms. Both Cr–Cr bond lengths are 2.54 Å. The Cr–Fe bond length is 2.75 Å. There are a spread of Cr–Ga bond distances ranging from 2.56–2.69 Å. In the twelfth Cr site, Cr is bonded in a 12-coordinate geometry to five Cr and seven Ga atoms. There are two shorter (2.53 Å) and one longer (2.79 Å) Cr–Cr bond lengths. There are a spread of Cr–Ga bond distances ranging from 2.58–2.72 Å. In the thirteenth Cr site, Cr is bonded to four Cr, two Fe, and six Ga atoms to form CrCr4Ga6Fe2 cuboctahedra that share faces with two GaCr11Fe cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.44–2.58 Å. There are one shorter (2.57 Å) and one longer (2.58 Å) Cr–Fe bond lengths. There are a spread of Cr–Ga bond distances ranging from 2.62–2.64 Å. In the fourteenth Cr site, Cr is bonded to five Cr, one Fe, and six Ga atoms to form CrCr5Ga6Fe cuboctahedra that share a faceface with one FeCr6Ga6 cuboctahedra and faces with two GaCr11Fe cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.47–2.55 Å. The Cr–Fe bond length is 2.56 Å. There are a spread of Cr–Ga bond distances ranging from 2.62–2.65 Å. In the fifteenth Cr site, Cr is bonded in a 12-coordinate geometry to five Cr, one Fe, and six Ga atoms. The Cr–Cr bond length is 2.75 Å. The Cr–Fe bond length is 2.71 Å. There are a spread of Cr–Ga bond distances ranging from 2.51–2.73 Å. In the sixteenth Cr site, Cr is bonded in a 12-coordinate geometry to four Cr, two Fe, and six Ga atoms. Both Cr–Fe bond lengths are 2.73 Å. There are a spread of Cr–Ga bond distances ranging from 2.50–2.71 Å. In the seventeenth Cr site, Cr is bonded in a 12-coordinate geometry to five Cr, one Fe, and six Ga atoms. The Cr–Fe bond length is 2.72 Å. There are a spread of Cr–Ga bond distances ranging from 2.52–2.71 Å. In the eighteenth Cr site, Cr is bonded in a 12-coordinate geometry to six Cr and six Ga atoms. There are one shorter (2.74 Å) and one longer (2.75 Å) Cr–Cr bond lengths. There are a spread of Cr–Ga bond distances ranging from 2.55–2.72 Å. In the nineteenth Cr site, Cr is bonded in a 12-coordinate geometry to six Cr and six Ga atoms. There are one shorter (2.72 Å) and one longer (2.73 Å) Cr–Cr bond lengths. There are a spread of Cr–Ga bond distances ranging from 2.54–2.72 Å. In the twentieth Cr site, Cr is bonded in a 12-coordinate geometry to six Cr and six Ga atoms. The Cr–Cr bond length is 2.75 Å. There are a spread of Cr–Ga bond distances ranging from 2.52–2.70 Å. In the twenty-first Cr site, Cr is bonded in a 12-coordinate geometry to six Cr and six Ga atoms. The Cr–Cr bond length is 2.71 Å. There are a spread of Cr–Ga bond distances ranging from 2.53–2.72 Å. In the twenty-second Cr site, Cr is bonded in a 12-coordinate geometry to six Cr and six Ga atoms. There are a spread of Cr–Ga bond distances ranging from 2.51–2.72 Å. In the twenty-third Cr site, Cr is bonded in a 12-coordinate geometry to six Cr and six Ga atoms. There are a spread of Cr–Ga bond distances ranging from 2.51–2.71 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to five Cr, one Fe, and six Ga atoms. The Fe–Fe bond length is 2.69 Å. There are a spread of Fe–Ga bond distances ranging from 2.47–2.71 Å. In the second Fe site, Fe is bonded to six Cr and six Ga atoms to form distorted FeCr6Ga6 cuboctahedra that share a faceface with one CrCr5Ga6Fe cuboctahedra and a faceface with one GaCr11Fe cuboctahedra. There are a spread of Fe–Ga bond distances ranging from 2.48–2.71 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to five Cr, one Fe, and six Ga atoms. There are a spread of Fe–Ga bond distances ranging from 2.47–2.69 Å. There are twenty-six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to six Cr and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–3.01 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to six Cr and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–3.04 Å. In the third Ga site, Ga is bonded in a 1-coordinate geometry to five Cr, one Fe, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.65–3.02 Å. In the fourth Ga site, Ga is bonded in a 1-coordinate geometry to five Cr, one Fe, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.65–3.02 Å. In the fifth Ga site, Ga is bonded in a 1-coordinate geometry to five Cr, one Fe, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.64–3.03 Å. In the sixth Ga site, Ga is bonded in a 1-coordinate geometry to six Cr and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–3.04 Å. In the seventh Ga site, Ga is bonded in a 9-coordinate geometry to four Cr, two Fe, and three Ga atoms. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to five Cr, one Fe, and three Ga atoms. In the ninth Ga site, Ga is bonded in a 1-coordinate geometry to five Cr, one Fe, and three Ga atoms. In the tenth Ga site, Ga is bonded in a 1-coordinate geometry to six Cr and five Ga atoms. Both Ga–Ga bond lengths are 3.01 Å. In the eleventh Ga site, Ga is bonded in a 1-coordinate geometry to five Cr, one Fe, and three Ga atoms. In the twelfth Ga site, Ga is bonded in a 1-coordinate geometry to five Cr, one Fe, and three Ga atoms. In the thirteenth Ga site, Ga is bonded in a 6-coordinate geometry to five Cr, one Fe, and one Ga atom. In the fourteenth Ga site, Ga is bonded in a 6-coordinate geometry to five Cr, one Fe, and one Ga atom. In the fifteenth Ga site, Ga is bonded in a 6-coordinate geometry to five Cr, one Fe, and one Ga atom. In the sixteenth Ga site, Ga is bonded in a 6-coordinate geometry to six Cr and one Ga atom. In the seventeenth Ga site, Ga is bonded in a 6-coordinate geometry to six Cr and one Ga atom. In the eighteenth Ga site, Ga is bonded in a 6-coordinate geometry to six Cr and two Ga atoms. In the nineteenth Ga site, Ga is bonded in a 6-coordinate geometry to five Cr, one Fe, and one Ga atom. In the twentieth Ga site, Ga is bonded in a 6-coordinate geometry to five Cr, one Fe, and one Ga atom. In the twenty-first Ga site, Ga is bonded in a 6-coordinate geometry to five Cr, one Fe, and one Ga atom. In the twenty-second Ga site, Ga is bonded in a 6-coordinate geometry to six Cr and two Ga atoms. In the twenty-third Ga site, Ga is bonded in a 6-coordinate geometry to six Cr and one Ga atom. In the twenty-fourth Ga site, Ga is bonded in a 11-coordinate geometry to six Cr and one Ga atom. In the twenty-fifth Ga site, Ga is bonded to eleven Cr and one Fe atom to form GaCr11Fe cuboctahedra that share a faceface with one FeCr6Ga6 cuboctahedra and faces with two CrCr4Ga6Fe2 cuboctahedra. In the twenty-sixth Ga site, Ga is bonded to ten Cr and two Fe atoms to form GaCr10Fe2 cuboctahedra that share faces with two CrCr4Ga6Fe2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr22Ni50Mo3 by Materials Project

Mo3Cr22Ni50 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Mo sites. In the first Mo site, Mo is bonded to two Cr and ten Ni atoms to form MoCr2Ni10 cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with two MoCr2Ni10 cuboctahedra, edges with ten CrCrNi10Mo cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, faces with four CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. There are one shorter (2.54 Å) and one longer (2.56 Å) Mo–Cr bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.52–2.56 Å. In the second Mo site, Mo is bonded to two Cr and ten Ni atoms to form MoCr2Ni10 cuboctahedra that share a cornercorner with one MoCr2Ni10 cuboctahedra, a cornercorner with one CrCr2Ni10 cuboctahedra, corners with ten NiCr5Ni7 cuboctahedra, an edgeedge with one MoCr2Ni10 cuboctahedra, edges with eleven CrCrNi10Mo cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr3Ni7Mo2 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.56 Å) Mo–Cr bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.53–2.56 Å. In the third Mo site, Mo is bonded to two Cr and ten Ni atoms to form MoCr2Ni10 cuboctahedra that share a cornercorner with one MoCr2Ni10 cuboctahedra, a cornercorner with one CrCr2Ni10 cuboctahedra, corners with ten NiCr5Ni7 cuboctahedra, an edgeedge with one MoCr2Ni10 cuboctahedra, edges with eleven CrCrNi10Mo cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. There are one shorter (2.50 Å) and one longer (2.56 Å) Mo–Cr bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.53–2.56 Å. There are twenty-two inequivalent Cr sites. In the first Cr site, Cr is bonded to one Mo, one Cr, and ten Ni atoms to form CrCrNi10Mo cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with three MoCr2Ni10 cuboctahedra, edges with nine CrCr2Ni10 cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. The Cr–Cr bond length is 2.45 Å. There are a spread of Cr–Ni bond distances ranging from 2.48–2.57 Å. In the second Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share a cornercorner with one MoCr2Ni10 cuboctahedra, a cornercorner with one CrCr2Ni10 cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with twelve CrCrNi10Mo cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. The Cr–Cr bond length is 2.50 Å. There are a spread of Cr–Ni bond distances ranging from 2.49–2.52 Å. In the third Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share corners with two CrCrNi10Mo cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, an edgeedge with one MoCr2Ni10 cuboctahedra, edges with eleven CrCr2Ni10 cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, faces with four CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr5Ni7 cuboctahedra. The Cr–Cr bond length is 2.50 Å. There are a spread of Cr–Ni bond distances ranging from 2.50–2.52 Å. In the fourth Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr5Ni7 cuboctahedra, an edgeedge with one MoCr2Ni10 cuboctahedra, edges with eleven CrCr2Ni10 cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, faces with four CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr5Ni7 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.50 Å) Cr–Cr bond lengths. There are a spread of Cr–Ni bond distances ranging from 2.48–2.53 Å. In the fifth Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr5Ni7 cuboctahedra, an edgeedge with one MoCr2Ni10 cuboctahedra, edges with eleven CrCrNi10Mo cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, faces with four CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr5Ni7 cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.48–2.53 Å. In the sixth Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr5Ni7 cuboctahedra, edges with two MoCr2Ni10 cuboctahedra, edges with ten CrCr2Ni10 cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, faces with four CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. The Cr–Cr bond length is 2.52 Å. There are a spread of Cr–Ni bond distances ranging from 2.47–2.53 Å. In the seventh Cr site, Cr is bonded to two Cr and ten Ni atoms to form distorted CrCr2Ni10 cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with two MoCr2Ni10 cuboctahedra, edges with ten CrCrNi10Mo cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, faces with four CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr5Ni7 cuboctahedra. There are one shorter (2.47 Å) and one longer (2.54 Å) Cr–Cr bond lengths. There are a spread of Cr–Ni bond distances ranging from 2.46–2.53 Å. In the eighth Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr5Ni7 cuboctahedra, edges with two MoCr2Ni10 cuboctahedra, edges with ten CrCrNi10Mo cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, faces with four CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.46–2.53 Å. In the ninth Cr site, Cr is bonded to two Cr and ten Ni atoms to form distorted CrCr2Ni10 cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with two MoCr2Ni10 cuboctahedra, edges with ten CrCrNi10Mo cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, faces with four CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. The Cr–Cr bond length is 2.48 Å. There are a spread of Cr–Ni bond distances ranging from 2.47–2.53 Å. In the tenth Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr5Ni7 cuboctahedra, an edgeedge with one MoCr2Ni10 cuboctahedra, edges with eleven CrCr2Ni10 cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, faces with four CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr5Ni7 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.51 Å) Cr–Cr bond lengths. There are a spread of Cr–Ni bond distances ranging from 2.48–2.52 Å. In the eleventh Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr5Ni7 cuboctahedra, an edgeedge with one MoCr2Ni10 cuboctahedra, edges with eleven CrCrNi10Mo cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, faces with four CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr5Ni7 cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.46–2.52 Å. In the twelfth Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr5Ni7 cuboctahedra, edges with twelve CrCr2Ni10 cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, faces with four CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr5Ni7 cuboctahedra. The Cr–Cr bond length is 2.50 Å. There are a spread of Cr–Ni bond distances ranging from 2.48–2.51 Å. In the thirteenth Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr5Ni7 cuboctahedra, edges with two MoCr2Ni10 cuboctahedra, edges with ten CrCr2Ni10 cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, faces with four CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr5Ni7 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.51 Å) Cr–Cr bond lengths. There are a spread of Cr–Ni bond distances ranging from 2.49–2.52 Å. In the fourteenth Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with twelve CrCr2Ni10 cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, faces with four CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr5Ni7 cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.47–2.52 Å. In the fifteenth Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share a cornercorner with one MoCr2Ni10 cuboctahedra, a cornercorner with one CrCr2Ni10 cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, an edgeedge with one MoCr2Ni10 cuboctahedra, edges with eleven CrCr2Ni10 cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr5Ni7 cuboctahedra. The Cr–Cr bond length is 2.45 Å. There are a spread of Cr–Ni bond distances ranging from 2.48–2.53 Å. In the sixteenth Cr site, Cr is bonded to one Mo, one Cr, and ten Ni atoms to form CrCrNi10Mo cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr5Ni7 cuboctahedra, edges with three MoCr2Ni10 cuboctahedra, edges with nine CrCr2Ni10 cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr3Ni7Mo2 cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.48–2.58 Å. In the seventeenth Cr site, Cr is bonded to one Mo, one Cr, and ten Ni atoms to form CrCrNi10Mo cuboctahedra that share corners with two CrCrNi10Mo cuboctahedra, corners with ten NiCr5Ni7 cuboctahedra, edges with two MoCr2Ni10 cuboctahedra, edges with ten CrCrNi10Mo cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr5Ni7 cuboctahedra. The Cr–Cr bond length is 2.46 Å. There are a spread of Cr–Ni bond distances ranging from 2.48–2.58 Å. In the eighteenth Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share corners with two CrCrNi10Mo cuboctahedra, corners with ten NiCr5Ni7 cuboctahedra, edges with two MoCr2Ni10 cuboctahedra, edges with ten CrCrNi10Mo cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, faces with four CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr5Ni7 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.50 Å) Cr–Cr bond lengths. There are a spread of Cr–Ni bond distances ranging from 2.48–2.52 Å. In the nineteenth Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share a cornercorner with one MoCr2Ni10 cuboctahedra, a cornercorner with one CrCr2Ni10 cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, an edgeedge with one MoCr2Ni10 cuboctahedra, edges with eleven CrCrNi10Mo cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.49–2.52 Å. In the twentieth Cr site, Cr is bonded

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr19O48 by Materials Project

Cr19O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Cr+5.05+ sites. In the first Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–53°. There are a spread of Cr–O bond distances ranging from 1.65–1.69 Å. In the second Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of Cr–O bond distances ranging from 1.58–1.75 Å. In the third Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–56°. There are a spread of Cr–O bond distances ranging from 1.59–1.75 Å. In the fourth Cr+5.05+ site, Cr+5.05+ is bonded to six O2- atoms to form distorted corner-sharing CrO6 pentagonal pyramids. There are a spread of Cr–O bond distances ranging from 1.96–2.06 Å. In the fifth Cr+5.05+ site, Cr+5.05+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.87–2.03 Å. In the sixth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–52°. There are a spread of Cr–O bond distances ranging from 1.65–1.68 Å. In the seventh Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–50°. There are a spread of Cr–O bond distances ranging from 1.59–1.73 Å. In the eighth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–63°. There are a spread of Cr–O bond distances ranging from 1.65–1.78 Å. In the ninth Cr+5.05+ site, Cr+5.05+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.75–2.06 Å. In the tenth Cr+5.05+ site, Cr+5.05+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.09 Å. In the eleventh Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–53°. There are a spread of Cr–O bond distances ranging from 1.59–1.73 Å. In the twelfth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–56°. There are a spread of Cr–O bond distances ranging from 1.60–1.85 Å. In the thirteenth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–48°. There are a spread of Cr–O bond distances ranging from 1.59–1.75 Å. In the fourteenth Cr+5.05+ site, Cr+5.05+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CrO6 octahedra and corners with six CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Cr–O bond distances ranging from 1.96–2.16 Å. In the fifteenth Cr+5.05+ site, Cr+5.05+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CrO6 octahedra and corners with six CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Cr–O bond distances ranging from 1.96–2.16 Å. In the sixteenth Cr+5.05+ site, Cr+5.05+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.95–2.01 Å. In the seventeenth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Cr–O bond distances ranging from 1.65–1.68 Å. In the eighteenth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–48°. There is two shorter (1.66 Å) and two longer (1.68 Å) Cr–O bond length. In the nineteenth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of Cr–O bond distances ranging from 1.65–1.71 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr+5.05+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr+5.05+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.05+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr+5.05+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.05+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.05+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to two Cr+5.05+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr+5.05+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr+5.05+ atoms. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to three Cr+5.05+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the twenty-seventh O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.05+ atoms. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr+5.05+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr+5.05+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr+5.05+ atoms. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the thirty-fifth O2- site, O2- is bonded in a linear geometry to two Cr+5.05+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.05+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.05+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.05+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.05+ atoms. In the fortieth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the forty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the forty-third O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the forty-fourth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the forty-fifth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the forty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the forty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the forty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr19O48 by Materials Project

Cr19O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Cr+5.05+ sites. In the first Cr+5.05+ site, Cr+5.05+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.92–2.13 Å. In the second Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–65°. There are a spread of Cr–O bond distances ranging from 1.63–1.77 Å. In the third Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–49°. There are a spread of Cr–O bond distances ranging from 1.60–1.76 Å. In the fourth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–52°. There are a spread of Cr–O bond distances ranging from 1.58–1.73 Å. In the fifth Cr+5.05+ site, Cr+5.05+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.04 Å. In the sixth Cr+5.05+ site, Cr+5.05+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.87–2.07 Å. In the seventh Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of Cr–O bond distances ranging from 1.58–1.71 Å. In the eighth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Cr–O bond distances ranging from 1.58–1.79 Å. In the ninth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–56°. There are a spread of Cr–O bond distances ranging from 1.65–1.69 Å. In the tenth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–55°. There are a spread of Cr–O bond distances ranging from 1.65–1.71 Å. In the eleventh Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of Cr–O bond distances ranging from 1.58–1.80 Å. In the twelfth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Cr–O bond distances ranging from 1.60–1.78 Å. In the thirteenth Cr+5.05+ site, Cr+5.05+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.82–2.04 Å. In the fourteenth Cr+5.05+ site, Cr+5.05+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CrO6 octahedra and corners with six CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Cr–O bond distances ranging from 1.92–2.13 Å. In the fifteenth Cr+5.05+ site, Cr+5.05+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Cr–O bond distances ranging from 1.95–2.08 Å. In the sixteenth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–50°. There are a spread of Cr–O bond distances ranging from 1.60–1.77 Å. In the seventeenth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–52°. There are a spread of Cr–O bond distances ranging from 1.59–1.72 Å. In the eighteenth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–60°. There are a spread of Cr–O bond distances ranging from 1.64–1.77 Å. In the nineteenth Cr+5.05+ site, Cr+5.05+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.85–2.27 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+5.05+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cr+5.05+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.05+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.05+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.05+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+5.05+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the twenty-eighth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+5.05+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr+5.05+ atoms. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the thirty-third O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr+5.05+ atoms. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.05+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.05+ atoms. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted linear geometry to two Cr+5.05+ atoms. In the fortieth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the forty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+5.05+ atoms. In the forty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the forty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the forty-fourth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the forty-fifth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the forty-sixth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the forty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the forty-eighth O2- site, O2- is bonded in a trigonal planar geometry to three Cr+5.05+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrFeCoNi by Materials Project

CrFeCoNi is beta-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Cr sites. In the first Cr site, Cr is bonded to two Cr, two Fe, seven Co, and one Ni atom to form CrCr2Fe2Co7Ni cuboctahedra that share corners with two equivalent CoCr2Fe6Co3Ni cuboctahedra, corners with four FeCrFe2Co5Ni4 cuboctahedra, corners with six CrCr3Fe3Co3Ni3 cuboctahedra, edges with four CrCrFe2Co5Ni4 cuboctahedra, edges with six CoCr6FeCoNi4 cuboctahedra, edges with seven FeCr4Fe4Co4 cuboctahedra, edges with seven NiCr3Fe3Co2Ni4 cuboctahedra, faces with three FeCr3FeCo4Ni4 cuboctahedra, faces with three NiCr5Fe3Co3Ni cuboctahedra, faces with four CrCr3Fe4Co2Ni3 cuboctahedra, and faces with eight CoCr6FeCo4Ni cuboctahedra. There are one shorter (2.51 Å) and one longer (2.53 Å) Cr–Cr bond lengths. There are one shorter (2.45 Å) and one longer (2.51 Å) Cr–Fe bond lengths. There are a spread of Cr–Co bond distances ranging from 2.46–2.52 Å. The Cr–Ni bond length is 2.49 Å. In the second Cr site, Cr is bonded to three Cr, three Fe, three Co, and three Ni atoms to form distorted CrCr3Fe3Co3Ni3 cuboctahedra that share corners with two equivalent CoCr2Fe6Co3Ni cuboctahedra, corners with four FeCrFe2Co5Ni4 cuboctahedra, corners with six CrCr2Fe2Co7Ni cuboctahedra, edges with five FeCr3FeCo4Ni4 cuboctahedra, edges with six CrCr3Fe4Co2Ni3 cuboctahedra, edges with six NiCr4Fe2Co3Ni3 cuboctahedra, edges with seven CoCr3Fe5Co4 cuboctahedra, faces with four FeCr4Fe4Co4 cuboctahedra, faces with four CoCr6FeCo4Ni cuboctahedra, faces with five CrCrFe2Co5Ni4 cuboctahedra, and faces with five NiCr5Fe3Co3Ni cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.43–2.56 Å. There are a spread of Cr–Fe bond distances ranging from 2.42–2.50 Å. There are a spread of Cr–Co bond distances ranging from 2.46–2.51 Å. There are a spread of Cr–Ni bond distances ranging from 2.52–2.57 Å. In the third Cr site, Cr is bonded to three Cr, four Fe, two Co, and three Ni atoms to form CrCr3Fe4Co2Ni3 cuboctahedra that share corners with two equivalent CoCr3Fe3CoNi5 cuboctahedra, corners with two equivalent NiCr3Fe3Co4Ni2 cuboctahedra, corners with four CrCrFe2Co5Ni4 cuboctahedra, corners with four FeCr4Fe4Co4 cuboctahedra, edges with four NiCr2Fe6Co2Ni2 cuboctahedra, edges with five FeCr4Fe3Co4Ni cuboctahedra, edges with six CrCr3Fe3Co3Ni3 cuboctahedra, edges with nine CoCr6FeCo4Ni cuboctahedra, faces with four CrCr2Fe2Co7Ni cuboctahedra, faces with four CoCr3Fe5Co4 cuboctahedra, faces with five FeCr3FeCo4Ni4 cuboctahedra, and faces with five NiCr5Fe3Co3Ni cuboctahedra. There are one shorter (2.49 Å) and one longer (2.53 Å) Cr–Cr bond lengths. There are a spread of Cr–Fe bond distances ranging from 2.47–2.51 Å. There are one shorter (2.50 Å) and one longer (2.52 Å) Cr–Co bond lengths. There are a spread of Cr–Ni bond distances ranging from 2.48–2.50 Å. In the fourth Cr site, Cr is bonded to four Cr, three Fe, two Co, and three Ni atoms to form CrCr4Fe3Co2Ni3 cuboctahedra that share corners with two equivalent CoCr2Fe6Co3Ni cuboctahedra, corners with four FeCrFe4Co3Ni4 cuboctahedra, corners with six CrCr2Fe2Co7Ni cuboctahedra, edges with five CrCrFe2Co5Ni4 cuboctahedra, edges with six CoCr6FeCo4Ni cuboctahedra, edges with six NiCr5Fe3Co3Ni cuboctahedra, edges with seven FeCr4Fe4Co4 cuboctahedra, faces with three FeCr5Fe3CoNi3 cuboctahedra, faces with four CoCr6FeCoNi4 cuboctahedra, faces with five CrCr3Fe4Co2Ni3 cuboctahedra, and faces with six NiCr4Fe2Co3Ni3 cuboctahedra. There are two shorter (2.44 Å) and one longer (2.47 Å) Cr–Cr bond lengths. There are a spread of Cr–Fe bond distances ranging from 2.48–2.54 Å. There are one shorter (2.50 Å) and one longer (2.51 Å) Cr–Co bond lengths. There are a spread of Cr–Ni bond distances ranging from 2.49–2.55 Å. In the fifth Cr site, Cr is bonded to one Cr, two Fe, five Co, and four Ni atoms to form distorted CrCrFe2Co5Ni4 cuboctahedra that share corners with two equivalent CoCr3Fe3CoNi5 cuboctahedra, corners with two equivalent NiCr2Fe3Co2Ni5 cuboctahedra, corners with four CrCr3Fe4Co2Ni3 cuboctahedra, corners with four FeCr4Fe4Co4 cuboctahedra, edges with four CoCr6FeCo4Ni cuboctahedra, edges with six NiCr2FeCo5Ni4 cuboctahedra, edges with seven CrCr2Fe2Co7Ni cuboctahedra, edges with seven FeCr5Fe3CoNi3 cuboctahedra, faces with two CrCr3Fe3Co3Ni3 cuboctahedra, faces with four FeCr3FeCo4Ni4 cuboctahedra, faces with six CoCr2Fe6Co3Ni cuboctahedra, and faces with six NiCr5Fe3Co3Ni cuboctahedra. There are one shorter (2.49 Å) and one longer (2.52 Å) Cr–Fe bond lengths. There are a spread of Cr–Co bond distances ranging from 2.46–2.50 Å. There are a spread of Cr–Ni bond distances ranging from 2.48–2.52 Å. In the sixth Cr site, Cr is bonded to three Cr, one Fe, six Co, and two Ni atoms to form CrCr3FeCo6Ni2 cuboctahedra that share corners with two equivalent FeCr4Fe4Co4 cuboctahedra, corners with two equivalent CoCr3Fe3CoNi5 cuboctahedra, corners with four CrCr3Fe4Co2Ni3 cuboctahedra, corners with four NiCr3Fe3Co4Ni2 cuboctahedra, edges with five CrCr3Fe3Co3Ni3 cuboctahedra, edges with five CoCr3Fe5Co4 cuboctahedra, edges with seven FeCr5Fe3CoNi3 cuboctahedra, edges with seven NiCr5Fe3Co3Ni cuboctahedra, faces with two FeCr4Fe3Co4Ni cuboctahedra, faces with three NiCr2Fe3Co3Ni4 cuboctahedra, faces with five CrCr2Fe2Co7Ni cuboctahedra, and faces with eight CoCr6FeCo4Ni cuboctahedra. The Cr–Cr bond length is 2.50 Å. The Cr–Fe bond length is 2.51 Å. There are a spread of Cr–Co bond distances ranging from 2.47–2.52 Å. There are one shorter (2.48 Å) and one longer (2.49 Å) Cr–Ni bond lengths. In the seventh Cr site, Cr is bonded to one Cr, three Fe, four Co, and four Ni atoms to form CrCrFe3Co4Ni4 cuboctahedra that share corners with two equivalent CrCr2Fe6Co2Ni2 cuboctahedra, corners with two equivalent FeCr3FeCo4Ni4 cuboctahedra, corners with two equivalent NiCr2Fe6Co2Ni2 cuboctahedra, corners with six CoCr2Fe4Co2Ni4 cuboctahedra, edges with five CoCr2Fe6Co3Ni cuboctahedra, edges with six CrCr2Fe2Co7Ni cuboctahedra, edges with six NiCr5Fe3Co3Ni cuboctahedra, edges with seven FeCr4Fe3Co4Ni cuboctahedra, a faceface with one CrCr3Fe3Co3Ni3 cuboctahedra, faces with four FeCr4Fe4Co4 cuboctahedra, faces with six CoCr6FeCo4Ni cuboctahedra, and faces with seven NiCr3Fe3Co2Ni4 cuboctahedra. There are two shorter (2.50 Å) and one longer (2.56 Å) Cr–Fe bond lengths. There are a spread of Cr–Co bond distances ranging from 2.49–2.51 Å. There are three shorter (2.51 Å) and one longer (2.52 Å) Cr–Ni bond lengths. In the eighth Cr site, Cr is bonded to three Cr, one Fe, three Co, and five Ni atoms to form distorted CrCr3FeCo3Ni5 cuboctahedra that share corners with six CrCr2Fe2Co7Ni cuboctahedra, corners with six FeCrFe2Co5Ni4 cuboctahedra, edges with five CrCr3Fe4Co2Ni3 cuboctahedra, edges with five FeCr5Fe3CoNi3 cuboctahedra, edges with seven CoCr6FeCo4Ni cuboctahedra, edges with seven NiCr5Fe3Co3Ni cuboctahedra, faces with two FeCr2Fe2Co3Ni5 cuboctahedra, faces with four CrCr3Fe4CoNi4 cuboctahedra, faces with five CoCr2Fe4Co2Ni4 cuboctahedra, and faces with seven NiCr3Fe3Co2Ni4 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.45–2.56 Å. The Cr–Fe bond length is 2.57 Å. There are a spread of Cr–Co bond distances ranging from 2.43–2.49 Å. There are a spread of Cr–Ni bond distances ranging from 2.48–2.56 Å. In the ninth Cr site, Cr is bonded to three Cr, four Fe, one Co, and four Ni atoms to form distorted CrCr3Fe4CoNi4 cuboctahedra that share corners with two equivalent FeCr5Fe3CoNi3 cuboctahedra, corners with four CoCr3Fe5Co4 cuboctahedra, corners with six NiCr2Fe6Co3Ni cuboctahedra, edges with five CoCr6FeCo4Ni cuboctahedra, edges with five NiCr3Fe3Co2Ni4 cuboctahedra, edges with seven CrCr3Fe3Co3Ni3 cuboctahedra, edges with seven FeCr4Fe4Co4 cuboctahedra, faces with four CrCr3FeCo3Ni5 cuboctahedra, faces with four CoCr2Fe4Co2Ni4 cuboctahedra, faces with five FeCr3FeCo4Ni4 cuboctahedra, and faces with five NiCr4Fe2Co3Ni3 cuboctahedra. There are one shorter (2.60 Å) and one longer (2.61 Å) Cr–Cr bond lengths. There are a spread of Cr–Fe bond distances ranging from 2.46–2.51 Å. The Cr–Co bond length is 2.45 Å. There are a spread of Cr–Ni bond distances ranging from 2.46–2.54 Å. In the tenth Cr site, Cr is bonded to two Cr, five Fe, one Co, and four Ni atoms to form distorted CrCr2Fe5CoNi4 cuboctahedra that share corners with two equivalent CoCr2FeCo3Ni6 cuboctahedra, corners with four NiCr5Fe3Co3Ni cuboctahedra, corners with six FeCr3FeCo4Ni4 cuboctahedra, edges with four FeCr5Fe3CoNi3 cuboctahedra, edges with six CrCr3Fe4Co2Ni3 cuboctahedra, edges with seven CoCr2Fe6Co3Ni cuboctahedra, edges with seven NiCr3Fe3Co2Ni4 cuboctahedra, faces with two CoCr2Fe4Co4Ni2 cuboctahedra, faces with three CrCr3Fe4Co2Ni3 cuboctahedra, faces with five NiCr2Fe6Co2Ni2 cuboctahedra, and faces with eight FeCr4Fe3Ni5 cuboctahedra. There are one shorter (2.52 Å) and one longer (2.58 Å) Cr–Cr bond lengths. There are a spread of Cr–Fe bond distances ranging from 2.49–2.51 Å. The Cr–Co bond length is 2.50 Å. There are a spread of Cr–Ni bond distances ranging from 2.50–2.52 Å. In the eleventh Cr site, Cr is bonded to five Cr, one Fe, four Co, and two Ni atoms to form distorted CrCr5FeCo4Ni2 cuboctahedra that share corners with two equivalent CrCr5Fe4Ni3 cuboctahedra, corners with two equivalent FeCr2Fe4Co3Ni3 cuboctahedra, corners with four CoCr2Fe3Co4Ni3 cuboctahedra, corners with four NiCr3Fe3Co2Ni4 cuboctahedra, edges with four CoCr3Fe5Co4 cuboctahedra, edges with five CrCr2Fe2Co7Ni cuboctahedra, edges with seven FeCr5Fe3CoNi3 cuboctahedra, edges with eight NiCr5Fe3Co3Ni cuboctahedra, faces with three FeCr4Fe4Co4 cuboctahedra, faces with three NiCr3Fe3Co4Ni2 cuboctahedra, faces with five CoCr6FeCo4Ni cuboctahedra, and faces with seven CrCr3Fe3Co3Ni3 cuboctahedra. Both Cr–Cr bond lengths are 2.51 Å. The Cr–Fe bond length is 2.52 Å. There are a spread of Cr–Co bond distances ranging from 2.42–2.51 Å. There are one shorter (2.47 Å) and one longer (2.50 Å) Cr–Ni bond lengths. In the twelfth Cr site, Cr is bonded to three Cr, four Fe, two Co, and three Ni atoms to form distorted CrCr3Fe4Co2Ni3 cuboctahedra that share corners with two equivalent CrCr3Fe5Co3Ni cuboctahedra, corners with two equivalent FeCr2Fe2Co3Ni5 cuboctahedra, corners with four CoCr2Fe4Co2Ni4 cuboctahedra, corners with four NiCr3Fe2Co4Ni3 cuboctahedra, edges with five CrCrFe2Co5Ni4 cuboctahedra, edges with six CoCr3Fe5Co4 cuboctahedra, edges with six NiCr3Fe3Co2Ni4 cuboctahedra, edges with seven FeCr4Fe4Co4 cuboctahedra, faces with two CoCr4Fe3Co2Ni3 cuboctahedra, faces with three NiCr5Fe3Co3Ni cuboctahedra, faces with six CrCr2Fe2Co7Ni cuboctahedra, and faces with seven FeCrFe4Co3Ni4 cuboctahedra. The Cr–Cr bond length is 2.55 Å. There are a spread of Cr–Fe bond distances ranging from 2.45–2.52 Å. There are one shorter (2.44 Å) and one longer (2.46 Å) Cr–Co bond lengths. There are a spread of Cr–Ni bond distances ranging from 2.43–2.57 Å. In the thirteenth Cr site, Cr is bonded to three Cr, five Fe, three Co, and one Ni atom to form distorted CrCr3Fe5Co3Ni cuboctahedra that share corners with two equivalent CrCr3Fe4Co2Ni3 cuboctahedra, corners with four CoCr2Fe4Co2Ni4 cuboctahedra, corners with six NiCr2FeCo5Ni4 cuboctahedra, edges with five CrCr3Fe4Co2Ni3 cuboctahedra, edges with five FeCr5Fe3CoNi3 cuboctahedra, edges with seven CoCr6FeCoNi4 cuboctahedra, edges with seven NiCr4Fe2Co3Ni3 cuboctahedra, a faceface with one NiCr3Fe3Co4Ni2 cuboctahedra, faces with four CoCr3Fe5Co4 cuboctahedra, faces with six CrCr2Fe2Co7Ni cuboctahedra, and faces with seven FeCr4Fe4Co4 cuboctahedra. The Cr–Cr bond length is 2.61 Å. There are a spread of Cr–Fe bond distances ranging from 2.45–2.60 Å. There are a spread of Cr–Co bond distances ranging from 2.39–2.43 Å. The Cr–Ni bond length is 2.51 Å. In the fourteenth Cr site, Cr is bonded to two Cr, six Fe, two Co, a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al119Cr16Fe13 by Materials Project

Cr16Fe13Al119 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are thirteen inequivalent Cr sites. In the first Cr site, Cr is bonded to one Fe and eleven Al atoms to form CrAl11Fe cuboctahedra that share a cornercorner with one FeAl12 cuboctahedra, an edgeedge with one FeAl11Cr cuboctahedra, and a faceface with one FeAl11Cr cuboctahedra. The Cr–Fe bond length is 2.73 Å. There are a spread of Cr–Al bond distances ranging from 2.55–2.82 Å. In the second Cr site, Cr is bonded in a 12-coordinate geometry to three Cr and nine Al atoms. There are a spread of Cr–Cr bond distances ranging from 2.51–3.05 Å. There are a spread of Cr–Al bond distances ranging from 2.61–2.92 Å. In the third Cr site, Cr is bonded in a 12-coordinate geometry to three Cr and nine Al atoms. There are a spread of Cr–Cr bond distances ranging from 2.58–3.09 Å. There are a spread of Cr–Al bond distances ranging from 2.57–2.84 Å. In the fourth Cr site, Cr is bonded to two equivalent Fe and ten Al atoms to form distorted CrAl10Fe2 cuboctahedra that share a cornercorner with one CrAl9Cr3 cuboctahedra, a cornercorner with one FeAl11Cr cuboctahedra, and a faceface with one AlAl7Cr2Fe3 cuboctahedra. Both Cr–Fe bond lengths are 2.69 Å. There are a spread of Cr–Al bond distances ranging from 2.44–2.73 Å. In the fifth Cr site, Cr is bonded to three Cr and nine Al atoms to form CrAl9Cr3 cuboctahedra that share a cornercorner with one CrAl10Fe2 cuboctahedra and a faceface with one AlAl5Cr6Fe cuboctahedra. The Cr–Cr bond length is 2.31 Å. There are a spread of Cr–Al bond distances ranging from 2.51–2.75 Å. In the sixth Cr site, Cr is bonded in a 12-coordinate geometry to three Cr and nine Al atoms. The Cr–Cr bond length is 2.34 Å. There are a spread of Cr–Al bond distances ranging from 2.47–2.75 Å. In the seventh Cr site, Cr is bonded in a distorted q6 geometry to one Fe and eleven Al atoms. The Cr–Fe bond length is 2.74 Å. There are a spread of Cr–Al bond distances ranging from 2.49–2.79 Å. In the eighth Cr site, Cr is bonded in a 10-coordinate geometry to five Cr, one Fe, and four Al atoms. Both Cr–Cr bond lengths are 2.78 Å. The Cr–Fe bond length is 2.57 Å. There are a spread of Cr–Al bond distances ranging from 2.39–2.56 Å. In the ninth Cr site, Cr is bonded in a 10-coordinate geometry to six Cr and four Al atoms. There are one shorter (2.44 Å) and two longer (2.92 Å) Cr–Cr bond lengths. There are two shorter (2.43 Å) and two longer (2.58 Å) Cr–Al bond lengths. In the tenth Cr site, Cr is bonded in a 9-coordinate geometry to five Cr and eight Al atoms. The Cr–Cr bond length is 2.27 Å. There are a spread of Cr–Al bond distances ranging from 2.64–2.79 Å. In the eleventh Cr site, Cr is bonded in a distorted q6 geometry to one Cr and nine Al atoms. There are a spread of Cr–Al bond distances ranging from 2.46–2.69 Å. In the twelfth Cr site, Cr is bonded in a distorted q6 geometry to one Fe and eleven Al atoms. The Cr–Fe bond length is 2.77 Å. There are a spread of Cr–Al bond distances ranging from 2.49–2.79 Å. In the thirteenth Cr site, Cr is bonded to two equivalent Fe and ten Al atoms to form distorted CrAl10Fe2 cuboctahedra that share a cornercorner with one FeAl11Cr cuboctahedra and a faceface with one AlAl7Cr2Fe3 cuboctahedra. Both Cr–Fe bond lengths are 2.68 Å. There are a spread of Cr–Al bond distances ranging from 2.44–2.73 Å. There are eleven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to one Cr and eleven Al atoms. There are a spread of Fe–Al bond distances ranging from 2.39–2.89 Å. In the second Fe site, Fe is bonded to one Cr and eleven Al atoms to form distorted FeAl11Cr cuboctahedra that share a cornercorner with one CrAl10Fe2 cuboctahedra, an edgeedge with one CrAl11Fe cuboctahedra, an edgeedge with one FeAl12 cuboctahedra, and a faceface with one AlAl7Cr2Fe3 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.59–2.87 Å. In the third Fe site, Fe is bonded to one Cr and eleven Al atoms to form FeAl11Cr cuboctahedra that share a cornercorner with one FeAl12 cuboctahedra, an edgeedge with one FeAl11Cr cuboctahedra, and a faceface with one CrAl11Fe cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.43–2.71 Å. In the fourth Fe site, Fe is bonded to one Cr and eleven Al atoms to form distorted FeAl11Cr cuboctahedra that share a cornercorner with one CrAl10Fe2 cuboctahedra, edges with two FeAl11Cr cuboctahedra, and a faceface with one AlAl7Cr2Fe3 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.57–2.82 Å. In the fifth Fe site, Fe is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Fe–Al bond distances ranging from 2.41–2.86 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to twelve Al atoms. There are a spread of Fe–Al bond distances ranging from 2.41–3.02 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to one Cr and eleven Al atoms. There are a spread of Fe–Al bond distances ranging from 2.39–2.88 Å. In the eighth Fe site, Fe is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Fe–Al bond distances ranging from 2.41–2.83 Å. In the ninth Fe site, Fe is bonded in a 12-coordinate geometry to twelve Al atoms. There are a spread of Fe–Al bond distances ranging from 2.42–3.04 Å. In the tenth Fe site, Fe is bonded in a distorted q6 geometry to one Cr and nine Al atoms. There are a spread of Fe–Al bond distances ranging from 2.39–2.66 Å. In the eleventh Fe site, Fe is bonded to twelve Al atoms to form distorted FeAl12 cuboctahedra that share a cornercorner with one CrAl11Fe cuboctahedra, a cornercorner with one FeAl11Cr cuboctahedra, and edges with two FeAl11Cr cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.43–2.95 Å. There are seventy-three inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two Cr and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–2.88 Å. In the second Al site, Al is bonded in a 1-coordinate geometry to one Cr, two Fe, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–3.07 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to one Cr, one Fe, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.90 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to one Cr, one Fe, and four Al atoms. There are two shorter (2.80 Å) and two longer (2.83 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 12-coordinate geometry to one Cr, one Fe, and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.96 Å. In the sixth Al site, Al is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.96 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two Cr, one Fe, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–3.07 Å. In the eighth Al site, Al is bonded in a distorted single-bond geometry to one Fe and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–2.95 Å. In the ninth Al site, Al is bonded in a 11-coordinate geometry to one Cr, three Fe, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.61–2.73 Å. In the tenth Al site, Al is bonded in a 9-coordinate geometry to two Cr, one Fe, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.62–2.78 Å. In the eleventh Al site, Al is bonded in a 2-coordinate geometry to two Cr and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–2.86 Å. In the twelfth Al site, Al is bonded in a 12-coordinate geometry to two Fe and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.97 Å. In the thirteenth Al site, Al is bonded in a 1-coordinate geometry to one Cr, one Fe, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.60–3.13 Å. In the fourteenth Al site, Al is bonded in a 1-coordinate geometry to one Fe and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.99 Å. In the fifteenth Al site, Al is bonded in a 2-coordinate geometry to one Cr, one Fe, and six Al atoms. There are two shorter (2.78 Å) and two longer (2.85 Å) Al–Al bond lengths. In the sixteenth Al site, Al is bonded in a 2-coordinate geometry to two Fe and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.95 Å. In the seventeenth Al site, Al is bonded in a 12-coordinate geometry to two Cr, one Fe, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–3.09 Å. In the eighteenth Al site, Al is bonded in a 12-coordinate geometry to one Cr, one Fe, and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–3.08 Å. In the nineteenth Al site, Al is bonded in a 1-coordinate geometry to one Cr, two Fe, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–3.09 Å. In the twentieth Al site, Al is bonded in a 9-coordinate geometry to two Cr, one Fe, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–3.08 Å. In the twenty-first Al site, Al is bonded in a 12-coordinate geometry to two Fe and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.61–3.00 Å. In the twenty-second Al site, Al is bonded in a 11-coordinate geometry to two Cr, one Fe, and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.62–2.87 Å. In the twenty-third Al site, Al is bonded in a 12-coordinate geometry to one Cr, one Fe, and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–2.86 Å. In the twenty-fourth Al site, Al is bonded to six Cr, one Fe, and five Al atoms to form distorted AlAl5Cr6Fe cuboctahedra that share an edgeedge with one AlAl5Cr6Fe cuboctahedra and a faceface with one CrAl9Cr3 cuboctahedra. There are one shorter (2.54 Å) and two longer (2.58 Å) Al–Al bond lengths. In the twenty-fifth Al site, Al is bonded in a 1-coordinate geometry to one Fe and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.74 Å. In the twenty-sixth Al site, Al is bonded in a 12-coordinate geometry to two Fe and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.64–3.07 Å. In the twenty-seventh Al site, Al is bonded in a 2-coordinate geometry to one Cr, one Fe, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.82 Å. In the twenty-eighth Al site, Al is bonded in a 11-coordinate geometry to two Cr, one Fe, and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.62–2.85 Å. In the twenty-ninth Al site, Al is bonded in a 12-coordinate geometry to two Fe and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.60–3.02 Å. In the thirtieth Al site, Al is bonded in a 11-coordinate geometry to one Cr, three Fe, and seven Al atoms. There are one shorter (2.60 Å) and two longer (2.65 Å) Al–Al bond lengths. In the thirty-first Al site, Al is bonded in a 2-coordinate geometry to one Cr, one Fe, and four Al atoms. Both Al–Al bond lengths are 2.71 Å. In the thirty-second Al site, Al is bonded in a 11-coordinate geometry to two Cr and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.90 Å. In the thirty-third Al site, Al is bonded in a 10-coordinate geometry to three Cr, two Fe, and five Al atoms. There are one shorter (2.58 Å) and two longer (2.73 Å) Al–Al bond lengths. In the thirty-fourth Al site, Al is bonded in a 12-coordinate geometry to two Fe and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.94 Å. In the thirty-fifth Al site, Al is bonded in a 1-coordinate geometry to one Fe and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.73 Å. In the thirty-sixth A

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr12Fe7O48 by Materials Project

Cr12Fe7O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Cr sites. In the first Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–53°. There are a spread of Cr–O bond distances ranging from 1.66–1.69 Å. In the second Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of Cr–O bond distances ranging from 1.59–1.72 Å. In the third Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–52°. There are a spread of Cr–O bond distances ranging from 1.60–1.72 Å. In the fourth Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one FeO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 21–50°. There is three shorter (1.67 Å) and one longer (1.68 Å) Cr–O bond length. In the fifth Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one FeO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 23–51°. There are a spread of Cr–O bond distances ranging from 1.60–1.71 Å. In the sixth Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 16–62°. There are a spread of Cr–O bond distances ranging from 1.65–1.78 Å. In the seventh Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 17–53°. There is one shorter (1.60 Å) and three longer (1.70 Å) Cr–O bond length. In the eighth Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–52°. There is two shorter (1.64 Å) and two longer (1.70 Å) Cr–O bond length. In the ninth Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–50°. There are a spread of Cr–O bond distances ranging from 1.60–1.70 Å. In the tenth Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with two FeO6 octahedra and corners with two equivalent FeO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Cr–O bond distances ranging from 1.65–1.68 Å. In the eleventh Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with two FeO6 octahedra and corners with two equivalent FeO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–45°. There is two shorter (1.66 Å) and two longer (1.68 Å) Cr–O bond length. In the twelfth Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–52°. There are a spread of Cr–O bond distances ranging from 1.65–1.69 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted FeO6 pentagonal pyramids that share corners with six CrO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.07 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six CrO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six CrO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.07 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six CrO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.18 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra and corners with six CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra and corners with six CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Fe–O bond distances ranging from 1.96–2.17 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six CrO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.05 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cr and one Fe atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Cr and one Fe atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Cr and one Fe atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Cr and one Fe atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Cr and one Fe atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Cr and one Fe atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Cr and one Fe atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Cr and one Fe atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the fifteenth O site, O is bonded in a distorted linear geometry to one Cr and one Fe atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Cr and one Fe atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the twentieth O site, O is bonded in a single-bond geometry to one Cr atom. In the twenty-first O site, O is bonded in a single-bond geometry to one Cr atom. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to one Cr and one Fe atom. In the twenty-third O site, O is bonded in a single-bond geometry to one Cr atom. In the twenty-fourth O site, O is bonded in a single-bond geometry to one Cr atom. In the twenty-fifth O site, O is bonded in a trigonal planar geometry to one Cr and two Fe atoms. In the twenty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Cr and one Fe atom. In the twenty-seventh O site, O is bonded in a single-bond geometry to one Cr atom. In the twenty-eighth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the twenty-ninth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the thirtieth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the thirty-first O site, O is bonded in a distorted bent 120 degrees geometry to one Cr and one Fe atom. In the thirty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Cr and one Fe atom. In the thirty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Cr and one Fe atom. In the thirty-fourth O site, O is bonded in a distorted linear geometry to one Cr and one Fe atom. In the thirty-fifth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the thirty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Cr and one Fe atom. In the thirty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Cr and one Fe atom. In the thirty-eighth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the thirty-ninth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the fortieth O site, O is bonded in a bent 120 degrees geometry to one Cr and one Fe atom. In the forty-first O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the forty-second O site, O is bonded in a bent 120 degrees geometry to one Cr and one Fe atom. In the forty-third O site, O is bonded in a bent 120 degrees geometry to one Cr and one Fe atom. In the forty-fourth O site, O is bonded in a single-bond geometry to one Cr atom. In the forty-fifth O site, O is bonded in a single-bond geometry to one Cr atom. In the forty-sixth O site, O is bonded in a bent 120 degrees geometry to one Cr and one Fe atom. In the forty-seventh O site, O is bonded in a bent 120 degrees geometry to one Cr and one Fe atom. In the forty-eighth O site, O is bonded in a bent 120 degrees geometry to one Cr and one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Cr19O48 by Materials Project

Li9Cr19O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO4 tetrahedra and faces with two equivalent CrO6 octahedra. There are a spread of Li–O bond distances ranging from 2.03–2.12 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Li–O bond distances ranging from 2.07–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Li–O bond distances ranging from 2.03–2.20 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one CrO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 66–72°. There are a spread of Li–O bond distances ranging from 2.08–2.26 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one CrO6 octahedra, and corners with six CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–72°. There are a spread of Li–O bond distances ranging from 2.05–2.28 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Li–O bond distances ranging from 2.05–2.24 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two CrO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 65°. There are a spread of Li–O bond distances ranging from 2.14–2.25 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO4 tetrahedra and faces with two equivalent CrO6 octahedra. There are a spread of Li–O bond distances ranging from 2.04–2.16 Å. There are nineteen inequivalent Cr+4.58+ sites. In the first Cr+4.58+ site, Cr+4.58+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–63°. There are a spread of Cr–O bond distances ranging from 1.72–1.77 Å. In the second Cr+4.58+ site, Cr+4.58+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra, corners with three CrO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 29–60°. There are a spread of Cr–O bond distances ranging from 1.62–1.71 Å. In the third Cr+4.58+ site, Cr+4.58+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra, corners with three CrO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 30–59°. There are a spread of Cr–O bond distances ranging from 1.62–1.71 Å. In the fourth Cr+4.58+ site, Cr+4.58+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.99–2.28 Å. In the fifth Cr+4.58+ site, Cr+4.58+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Cr–O bond distances ranging from 1.96–2.08 Å. In the sixth Cr+4.58+ site, Cr+4.58+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra, corners with three CrO6 octahedra, and corners with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 28–63°. There are a spread of Cr–O bond distances ranging from 1.72–1.75 Å. In the seventh Cr+4.58+ site, Cr+4.58+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two CrO6 octahedra, corners with three LiO6 octahedra, and corners with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of Cr–O bond distances ranging from 1.64–1.71 Å. In the eighth Cr+4.58+ site, Cr+4.58+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three LiO6 octahedra and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–65°. There are a spread of Cr–O bond distances ranging from 1.69–1.85 Å. In the ninth Cr+4.58+ site, Cr+4.58+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.95–2.07 Å. In the tenth Cr+4.58+ site, Cr+4.58+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.09 Å. In the eleventh Cr+4.58+ site, Cr+4.58+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three CrO6 octahedra and corners with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–56°. There is one shorter (1.64 Å) and three longer (1.69 Å) Cr–O bond length. In the twelfth Cr+4.58+ site, Cr+4.58+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two CrO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–56°. There are a spread of Cr–O bond distances ranging from 1.64–1.72 Å. In the thirteenth Cr+4.58+ site, Cr+4.58+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra, corners with three CrO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–60°. There are a spread of Cr–O bond distances ranging from 1.63–1.70 Å. In the fourteenth Cr+4.58+ site, Cr+4.58+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Cr–O bond distances ranging from 1.94–2.08 Å. In the fifteenth Cr+4.58+ site, Cr+4.58+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Cr–O bond distances ranging from 1.94–2.08 Å. In the sixteenth Cr+4.58+ site, Cr+4.58+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Cr–O bond distances ranging from 1.97–2.05 Å. In the seventeenth Cr+4.58+ site, Cr+4.58+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two CrO6 octahedra, corners with three LiO6 octahedra, and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 31–60°. There are a spread of Cr–O bond distances ranging from 1.72–1.76 Å. In the eighteenth Cr+4.58+ site, Cr+4.58+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two CrO6 octahedra, corners with three LiO6 octahedra, and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 32–60°. There are a spread of Cr–O bond distances ranging from 1.72–1.76 Å. In the nineteenth Cr+4.58+ site, Cr+4.58+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–65°. There are a spread of Cr–O bond distances ranging from 1.73–1.75 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Cr+4.58+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Cr+4.58+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cr+4.58+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cr+4.58+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and two Cr+4.58+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cr+4.58+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cr+4.58+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cr+4.58+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cr+4.58+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Cr+4.58+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Cr+4.58+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and two Cr+4.58+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Cr+4.58+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Cr+4.58+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Cr+4.58+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Cr+4.58+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Cr+4.58+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cr+4.58+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Cr+4.58+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Cr+4.58+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Cr+4.58+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Cr+4.58+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Cr+4.58+ atom. In the twenty-fourth O2- site, O2- is bonded i

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr7Ni20Mo3 by Materials Project

Mo3Cr7Ni20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Mo sites. In the first Mo site, Mo is bonded to two Cr and ten Ni atoms to form MoCr2Ni10 cuboctahedra that share a cornercorner with one MoCrNi10Mo cuboctahedra, a cornercorner with one CrCr2Ni10 cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with four MoCr2Ni10 cuboctahedra, edges with eight CrNi10Mo2 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, a faceface with one MoCrNi10Mo cuboctahedra, faces with three CrNi10Mo2 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. There are one shorter (2.52 Å) and one longer (2.60 Å) Mo–Cr bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.54–2.58 Å. In the second Mo site, Mo is bonded to two Cr and ten Ni atoms to form MoCr2Ni10 cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, an edgeedge with one MoCr2Ni10 cuboctahedra, edges with eleven CrCr2Ni10 cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, faces with four CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr5Ni7 cuboctahedra. There are one shorter (2.57 Å) and one longer (2.58 Å) Mo–Cr bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.53–2.58 Å. In the third Mo site, Mo is bonded to two Cr and ten Ni atoms to form MoCr2Ni10 cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with three MoCr2Ni10 cuboctahedra, edges with nine CrNi10Mo2 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, faces with four CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. There are one shorter (2.58 Å) and one longer (2.60 Å) Mo–Cr bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.53–2.59 Å. In the fourth Mo site, Mo is bonded to one Mo, one Cr, and ten Ni atoms to form distorted MoCrNi10Mo cuboctahedra that share a cornercorner with one MoCrNi10Mo cuboctahedra, a cornercorner with one CrCr2Ni10 cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with three MoNi10Mo2 cuboctahedra, edges with nine CrNi10Mo2 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, faces with two MoCrNi10Mo cuboctahedra, faces with two CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. The Mo–Mo bond length is 2.60 Å. The Mo–Cr bond length is 2.53 Å. There are a spread of Mo–Ni bond distances ranging from 2.53–2.64 Å. In the fifth Mo site, Mo is bonded to one Mo, one Cr, and ten Ni atoms to form distorted MoCrNi10Mo cuboctahedra that share a cornercorner with one MoCrNi10Mo cuboctahedra, a cornercorner with one CrCr2Ni10 cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with three MoCr2Ni10 cuboctahedra, edges with nine CrNi10Mo2 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, faces with two MoCrNi10Mo cuboctahedra, faces with two CrCrNi10Mo cuboctahedra, and faces with fourteen NiCrNi7Mo4 cuboctahedra. The Mo–Mo bond length is 2.61 Å. The Mo–Cr bond length is 2.53 Å. There are a spread of Mo–Ni bond distances ranging from 2.53–2.63 Å. In the sixth Mo site, Mo is bonded to two Mo and ten Ni atoms to form MoNi10Mo2 cuboctahedra that share corners with two CrCrNi10Mo cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with five MoCr2Ni10 cuboctahedra, edges with seven CrNi10Mo2 cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, faces with two MoCrNi10Mo cuboctahedra, faces with two CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. There are a spread of Mo–Ni bond distances ranging from 2.54–2.60 Å. In the seventh Mo site, Mo is bonded to two Cr and ten Ni atoms to form MoCr2Ni10 cuboctahedra that share a cornercorner with one MoCrNi10Mo cuboctahedra, a cornercorner with one CrCr2Ni10 cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with three MoCr2Ni10 cuboctahedra, edges with nine CrCr2Ni10 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, a faceface with one MoCrNi10Mo cuboctahedra, faces with three CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. There are one shorter (2.53 Å) and one longer (2.58 Å) Mo–Cr bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.55–2.58 Å. In the eighth Mo site, Mo is bonded to one Mo, one Cr, and ten Ni atoms to form distorted MoCrNi10Mo cuboctahedra that share a cornercorner with one MoCr2Ni10 cuboctahedra, a cornercorner with one CrNi10Mo2 cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with six MoCr2Ni10 cuboctahedra, edges with six CrNi10Mo2 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, faces with two MoCr2Ni10 cuboctahedra, faces with two CrNi10Mo2 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. The Mo–Mo bond length is 2.65 Å. The Mo–Cr bond length is 2.49 Å. There are a spread of Mo–Ni bond distances ranging from 2.54–2.62 Å. In the ninth Mo site, Mo is bonded to one Mo, one Cr, and ten Ni atoms to form distorted MoCrNi10Mo cuboctahedra that share a cornercorner with one MoCr2Ni10 cuboctahedra, a cornercorner with one CrNi10Mo2 cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with four MoCr2Ni10 cuboctahedra, edges with eight CrCr2Ni10 cuboctahedra, edges with twelve NiCr3Ni7Mo2 cuboctahedra, faces with two MoCr2Ni10 cuboctahedra, faces with two CrNi10Mo2 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. The Mo–Cr bond length is 2.50 Å. There are a spread of Mo–Ni bond distances ranging from 2.53–2.62 Å. There are twenty-one inequivalent Cr sites. In the first Cr site, Cr is bonded to two Mo and ten Ni atoms to form CrNi10Mo2 cuboctahedra that share a cornercorner with one MoCrNi10Mo cuboctahedra, a cornercorner with one CrCrNi10Mo cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with six MoCr2Ni10 cuboctahedra, edges with six CrCr2Ni10 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, a faceface with one CrCrNi10Mo cuboctahedra, faces with three MoCr2Ni10 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.49–2.57 Å. In the second Cr site, Cr is bonded to one Mo, one Cr, and ten Ni atoms to form CrCrNi10Mo cuboctahedra that share corners with two CrNi10Mo2 cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with four MoCr2Ni10 cuboctahedra, edges with eight CrCr2Ni10 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrNi10Mo2 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. The Cr–Cr bond length is 2.48 Å. There are a spread of Cr–Ni bond distances ranging from 2.50–2.57 Å. In the third Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share a cornercorner with one MoCr2Ni10 cuboctahedra, a cornercorner with one CrCr2Ni10 cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with two MoCr2Ni10 cuboctahedra, edges with ten CrNi10Mo2 cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. The Cr–Cr bond length is 2.54 Å. There are a spread of Cr–Ni bond distances ranging from 2.51–2.55 Å. In the fourth Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCrNi7Mo4 cuboctahedra, edges with four MoCr2Ni10 cuboctahedra, edges with eight CrCrNi10Mo cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, faces with four CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. There are one shorter (2.52 Å) and one longer (2.54 Å) Cr–Cr bond lengths. There are a spread of Cr–Ni bond distances ranging from 2.48–2.56 Å. In the fifth Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share corners with two CrCrNi10Mo cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with four MoCr2Ni10 cuboctahedra, edges with eight CrCr2Ni10 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, faces with four CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.50–2.56 Å. In the sixth Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with four MoCr2Ni10 cuboctahedra, edges with eight CrCr2Ni10 cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, faces with four CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. The Cr–Cr bond length is 2.53 Å. There are a spread of Cr–Ni bond distances ranging from 2.49–2.55 Å. In the seventh Cr site, Cr is bonded to two Cr and ten Ni atoms to form distorted CrCr2Ni10 cuboctahedra that share a cornercorner with one MoCr2Ni10 cuboctahedra, a cornercorner with one CrCrNi10Mo cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with four MoCr2Ni10 cuboctahedra, edges with eight CrCr2Ni10 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. There are one shorter (2.48 Å) and one longer (2.57 Å) Cr–Cr bond lengths. There are a spread of Cr–Ni bond distances ranging from 2.49–2.55 Å. In the eighth Cr site, Cr is bonded to one Mo, one Cr, and ten Ni atoms to form CrCrNi10Mo cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with three MoCr2Ni10 cuboctahedra, edges with nine CrCr2Ni10 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.48–2.60 Å. In the ninth Cr site, Cr is bonded to two Cr and ten Ni atoms to form distorted CrCr2Ni10 cuboctahedra that share a cornercorner with one MoCr2Ni10 cuboctahedra, a cornercorner with one CrCrNi10Mo cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with three MoCr2Ni10 cuboctahedra, edges with nine CrNi10Mo2 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. The Cr–Cr bond length is 2.45 Å. There are a spread of Cr–Ni bond distances ranging from 2.50–2.55 Å. In the tenth Cr site, Cr is bonded to one Mo, one Cr, and ten Ni atoms to form CrCrNi10Mo cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with four MoCr2Ni10 cuboctahedra, edges with eight CrNi10Mo2 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.49–2.59 Å. In the eleventh Cr site, Cr is bonded to one Mo, one Cr, and ten Ni atoms to form CrCrNi10Mo cuboctahedra that share corners with two CrCrNi10Mo cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with four MoCr2Ni10 cuboctahedra, edges with eight CrNi10Mo2 cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr3Ni7Mo2 cuboctahedra. The Cr–Cr bond length is 2.48 Å. There are a spread of Cr–Ni bond distances ranging from 2.49–2.60 Å. In the twelfth Cr site, Cr is bonded to one Mo, one Cr, and ten Ni atoms to form distorted CrCrNi10Mo cuboctahedra that share a cornercorner with one MoNi10Mo2 cuboctahedra, a cornercorner with

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr11Ni40Mo9 by Materials Project

Mo9Cr11Ni40 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Mo sites. In the first Mo site, Mo is bonded to one Mo, one Cr, and ten Ni atoms to form distorted MoCrNi10Mo cuboctahedra that share corners with two MoCrNi10Mo cuboctahedra, corners with ten NiCr5Ni7 cuboctahedra, edges with five MoCr2Ni10 cuboctahedra, edges with seven CrCrNi10Mo cuboctahedra, edges with twelve NiCrNi7Mo4 cuboctahedra, a faceface with one CrNi10Mo2 cuboctahedra, faces with three MoCrNi10Mo cuboctahedra, and faces with fourteen NiCr3Ni7Mo2 cuboctahedra. The Mo–Mo bond length is 2.59 Å. The Mo–Cr bond length is 2.50 Å. There are a spread of Mo–Ni bond distances ranging from 2.53–2.62 Å. In the second Mo site, Mo is bonded to two Cr and ten Ni atoms to form MoCr2Ni10 cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr5Ni7 cuboctahedra, edges with four MoCrNi10Mo cuboctahedra, edges with eight CrCrNi10Mo cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, faces with four CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr3Ni7Mo2 cuboctahedra. There are one shorter (2.58 Å) and one longer (2.62 Å) Mo–Cr bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.48–2.58 Å. In the third Mo site, Mo is bonded to one Mo, one Cr, and ten Ni atoms to form distorted MoCrNi10Mo cuboctahedra that share a cornercorner with one MoCrNi10Mo cuboctahedra, a cornercorner with one CrCr2Ni10 cuboctahedra, corners with ten NiCr5Ni7 cuboctahedra, edges with five MoCr2Ni10 cuboctahedra, edges with seven CrCrNi10Mo cuboctahedra, edges with twelve NiCr3Ni7Mo2 cuboctahedra, faces with two MoCrNi10Mo cuboctahedra, faces with two CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr5Ni7 cuboctahedra. The Mo–Mo bond length is 2.59 Å. The Mo–Cr bond length is 2.56 Å. There are a spread of Mo–Ni bond distances ranging from 2.52–2.65 Å. In the fourth Mo site, Mo is bonded to two Mo and ten Ni atoms to form MoNi10Mo2 cuboctahedra that share corners with two CrCrNi10Mo cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with five CrCrNi10Mo cuboctahedra, edges with seven MoCrNi10Mo cuboctahedra, edges with twelve NiCrNi7Mo4 cuboctahedra, faces with two MoCrNi10Mo cuboctahedra, faces with two CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr3Ni7Mo2 cuboctahedra. There are a spread of Mo–Ni bond distances ranging from 2.53–2.60 Å. In the fifth Mo site, Mo is bonded to two Cr and ten Ni atoms to form MoCr2Ni10 cuboctahedra that share corners with two CrCrNi10Mo cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with five MoCr2Ni10 cuboctahedra, edges with seven CrCrNi10Mo cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, faces with four CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr3Ni7Mo2 cuboctahedra. There are one shorter (2.61 Å) and one longer (2.63 Å) Mo–Cr bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.49–2.59 Å. In the sixth Mo site, Mo is bonded to one Mo, one Cr, and ten Ni atoms to form distorted MoCrNi10Mo cuboctahedra that share corners with two MoCrNi10Mo cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with five MoCrNi10Mo cuboctahedra, edges with seven CrCrNi10Mo cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, a faceface with one CrNi10Mo2 cuboctahedra, faces with three MoNi10Mo2 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. The Mo–Mo bond length is 2.57 Å. The Mo–Cr bond length is 2.54 Å. There are a spread of Mo–Ni bond distances ranging from 2.53–2.62 Å. In the seventh Mo site, Mo is bonded to one Mo, one Cr, and ten Ni atoms to form distorted MoCrNi10Mo cuboctahedra that share corners with two MoCrNi10Mo cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with five MoCrNi10Mo cuboctahedra, edges with seven CrCrNi10Mo cuboctahedra, edges with twelve NiCrNi7Mo4 cuboctahedra, a faceface with one CrNi10Mo2 cuboctahedra, faces with three MoNi10Mo2 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. The Mo–Mo bond length is 2.58 Å. The Mo–Cr bond length is 2.51 Å. There are a spread of Mo–Ni bond distances ranging from 2.53–2.60 Å. In the eighth Mo site, Mo is bonded to two Mo and ten Ni atoms to form MoNi10Mo2 cuboctahedra that share corners with two CrNi10Mo2 cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with five CrCrNi10Mo cuboctahedra, edges with seven MoCrNi10Mo cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, faces with two MoCrNi10Mo cuboctahedra, faces with two CrNi10Mo2 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. There are a spread of Mo–Ni bond distances ranging from 2.53–2.60 Å. In the ninth Mo site, Mo is bonded to two Cr and ten Ni atoms to form MoCr2Ni10 cuboctahedra that share a cornercorner with one MoCrNi10Mo cuboctahedra, a cornercorner with one CrCrNi10Mo cuboctahedra, corners with ten NiCr5Ni7 cuboctahedra, edges with five MoCrNi10Mo cuboctahedra, edges with seven CrCrNi10Mo cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, a faceface with one MoCrNi10Mo cuboctahedra, faces with three CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.62 Å) Mo–Cr bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.53–2.57 Å. There are eleven inequivalent Cr sites. In the first Cr site, Cr is bonded to one Mo, one Cr, and ten Ni atoms to form CrCrNi10Mo cuboctahedra that share a cornercorner with one MoNi10Mo2 cuboctahedra, a cornercorner with one CrCrNi10Mo cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with six MoCrNi10Mo cuboctahedra, edges with six CrCr2Ni10 cuboctahedra, edges with twelve NiCrNi7Mo4 cuboctahedra, faces with two MoCrNi10Mo cuboctahedra, faces with two CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr5Ni7 cuboctahedra. The Cr–Cr bond length is 2.46 Å. There are a spread of Cr–Ni bond distances ranging from 2.46–2.61 Å. In the second Cr site, Cr is bonded to one Mo, one Cr, and ten Ni atoms to form CrCrNi10Mo cuboctahedra that share corners with two CrCrNi10Mo cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with six MoCrNi10Mo cuboctahedra, edges with six CrCr2Ni10 cuboctahedra, edges with twelve NiCr3Ni7Mo2 cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr3Ni7Mo2 cuboctahedra. The Cr–Cr bond length is 2.48 Å. There are a spread of Cr–Ni bond distances ranging from 2.47–2.59 Å. In the third Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share corners with two MoCr2Ni10 cuboctahedra, corners with ten NiCr5Ni7 cuboctahedra, edges with five MoCrNi10Mo cuboctahedra, edges with seven CrCrNi10Mo cuboctahedra, edges with twelve NiCrNi7Mo4 cuboctahedra, faces with two MoCr2Ni10 cuboctahedra, faces with two CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr5Ni7 cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.49–2.54 Å. In the fourth Cr site, Cr is bonded to one Mo, one Cr, and ten Ni atoms to form CrCrNi10Mo cuboctahedra that share a cornercorner with one MoCr2Ni10 cuboctahedra, a cornercorner with one CrNi10Mo2 cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with six MoCrNi10Mo cuboctahedra, edges with six CrCrNi10Mo cuboctahedra, edges with twelve NiCr3Ni7Mo2 cuboctahedra, faces with two MoCr2Ni10 cuboctahedra, faces with two CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr3Ni7Mo2 cuboctahedra. The Cr–Cr bond length is 2.38 Å. There are a spread of Cr–Ni bond distances ranging from 2.48–2.60 Å. In the fifth Cr site, Cr is bonded to one Mo, one Cr, and ten Ni atoms to form CrCrNi10Mo cuboctahedra that share corners with two CrCrNi10Mo cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with five MoCr2Ni10 cuboctahedra, edges with seven CrCrNi10Mo cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr3Ni7Mo2 cuboctahedra. The Cr–Cr bond length is 2.44 Å. There are a spread of Cr–Ni bond distances ranging from 2.45–2.61 Å. In the sixth Cr site, Cr is bonded to one Mo, one Cr, and ten Ni atoms to form CrCrNi10Mo cuboctahedra that share a cornercorner with one MoCr2Ni10 cuboctahedra, a cornercorner with one CrCrNi10Mo cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with five MoCr2Ni10 cuboctahedra, edges with seven CrCrNi10Mo cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, faces with two MoCr2Ni10 cuboctahedra, faces with two CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr3Ni7Mo2 cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.47–2.60 Å. In the seventh Cr site, Cr is bonded to two Cr and ten Ni atoms to form distorted CrCr2Ni10 cuboctahedra that share a cornercorner with one MoCr2Ni10 cuboctahedra, a cornercorner with one CrCrNi10Mo cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with four MoCr2Ni10 cuboctahedra, edges with eight CrCrNi10Mo cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr5Ni7 cuboctahedra. The Cr–Cr bond length is 2.57 Å. There are a spread of Cr–Ni bond distances ranging from 2.46–2.54 Å. In the eighth Cr site, Cr is bonded to two Cr and ten Ni atoms to form distorted CrCr2Ni10 cuboctahedra that share a cornercorner with one MoCr2Ni10 cuboctahedra, a cornercorner with one CrCrNi10Mo cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with four MoCrNi10Mo cuboctahedra, edges with eight CrCrNi10Mo cuboctahedra, edges with twelve NiCrNi7Mo4 cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr5Ni7 cuboctahedra. The Cr–Cr bond length is 2.43 Å. There are a spread of Cr–Ni bond distances ranging from 2.47–2.55 Å. In the ninth Cr site, Cr is bonded to one Mo, one Cr, and ten Ni atoms to form CrCrNi10Mo cuboctahedra that share corners with two CrCrNi10Mo cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with six MoCrNi10Mo cuboctahedra, edges with six CrCrNi10Mo cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr3Ni7Mo2 cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.44–2.61 Å. In the tenth Cr site, Cr is bonded to two Mo and ten Ni atoms to form CrNi10Mo2 cuboctahedra that share corners with two MoNi10Mo2 cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with six MoCrNi10Mo cuboctahedra, edges with six CrCrNi10Mo cuboctahedra, edges with twelve NiCr2Ni7Mo3 cuboctahedra, faces with four MoCrNi10Mo cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.53–2.57 Å. In the eleventh Cr site, Cr is bonded to two Mo and ten Ni atoms to form CrNi10Mo2 cuboctahedra that share a cornercorner with one MoNi10Mo2 cuboctahedra, a cornercorner with one CrCrNi10Mo cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with five CrCrNi10Mo cuboctahedra, edges with seven MoCrNi10Mo cuboctahedra, edges with twelve NiCr2Ni7Mo3 cuboctahedra, a faceface with one CrCrNi10Mo cuboctahedra, faces with three MoNi10Mo2 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.49–2.59 Å. There are forty inequivalent Ni sites. In the first Ni site, Ni is bonded to four Mo, one Cr, and seven Ni atoms to form distorted NiCrNi7Mo4 cuboctahedra that share corners with five CrCrNi10Mo cuboctahedra, corners with seven NiCr3Ni7Mo2 cuboctahedra, edges with three MoCrNi10Mo cuboctahedra, edges with three CrCrNi10Mo cuboctahedra, edg

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cr3BiO8 by Materials Project

Li2Cr3BiO8 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 45–71°. There are a spread of Li–O bond distances ranging from 1.96–2.16 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–72°. There are a spread of Li–O bond distances ranging from 2.02–2.15 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–70°. There are a spread of Li–O bond distances ranging from 2.01–2.13 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 44–71°. There are a spread of Li–O bond distances ranging from 2.00–2.14 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–71°. There are a spread of Li–O bond distances ranging from 2.00–2.10 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 48–71°. There are a spread of Li–O bond distances ranging from 1.99–2.12 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–70°. There are a spread of Li–O bond distances ranging from 1.95–2.12 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–71°. There are a spread of Li–O bond distances ranging from 1.99–2.13 Å. There are twelve inequivalent Cr+3.67+ sites. In the first Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.03 Å. In the second Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–2.01 Å. In the third Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.04 Å. In the fourth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the fifth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.87–2.05 Å. In the sixth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the seventh Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.05 Å. In the eighth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.05 Å. In the ninth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. In the tenth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.90–2.00 Å. In the eleventh Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the twelfth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.06 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.26–2.32 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.27–2.31 Å. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.17–2.19 Å. In the fourth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.27–2.31 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded to one Li1+ and three Cr+3.67+ atoms to form distorted corner-sharing OLiCr3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.67+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Cr+3.67+ atoms to form distorted corner-sharing OLiCr3 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Cr+3.67+ atoms to form distorted corner-sharing OLiCr3 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.67+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Cr+3.67+ atoms to form distorted corner-sharing OLiCr3 tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the thirtieth O2- site, O2- is bonded to one Li1+ and three Cr+3.67+ atoms to form distorted corner-sharing OLiCr3 tetrahedra. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2TiCr3O8 by Materials Project

Li2TiCr3O8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 1.99–2.01 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 2.00–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.99–2.01 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are two shorter (2.00 Å) and two longer (2.02 Å) Li–O bond lengths. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.04 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.02 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. There are twelve inequivalent Cr+3.33+ sites. In the first Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–2.00 Å. In the second Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.05 Å. In the third Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.94–2.00 Å. In the fourth Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.05 Å. In the fifth Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.05 Å. In the sixth Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.05 Å. In the seventh Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.92–2.00 Å. In the eighth Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.05 Å. In the ninth Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.93–2.02 Å. In the tenth Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.04 Å. In the eleventh Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.04 Å. In the twelfth Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.05 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Ti4+, and two Cr+3.33+ atoms to form distorted OLiTiCr2 trigonal pyramids that share a cornercorner with one OLiCr3 tetrahedra, corners with three OLiTiCr2 trigonal pyramids, and an edgeedge with one OLiTiCr2 trigonal pyramid. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cr+3.33+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Cr+3.33+ atoms to form distorted OLiCr3 trigonal pyramids that share corners with five OLiCr3 trigonal pyramids and an edgeedge with one OLiTiCr2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cr+3.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cr+3.33+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Cr+3.33+ atoms to form distorted OLiCr3 trigonal pyramids that share a cornercorner with one OLiCr3 tetrahedra and corners with six OLiTiCr2 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, and two Cr+3.33+ atoms to form distorted OLiTiCr2 trigonal pyramids that share a cornercorner with one OLiCr3 tetrahedra, corners with six OLiTiCr2 trigonal pyramids, and edges with two OLiCr3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cr+3.33+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cr+3.33+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cr+3.33+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+ and three Cr+3.33+ atoms to form distorted OLiCr3 trigonal pyramids that share a cornercorner with one OLiCr3 tetrahedra, corners with three OLiTiCr2 trigonal pyramids, and edges with two OLiTiCr2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Cr+3.33+ atoms to form a mixture of distorted corner and edge-sharing OLiTiCr2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Cr+3.33+ atoms to form distorted OLiTiCr2 trigonal pyramids that share a cornercorner with one OLiCr3 tetrahedra, corners with five OLiTiCr2 trigonal pyramids, and edges with two OLiCr3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Cr+3.33+ atoms to form distorted OLiCr3 tetrahedra that share corners with five OLiCr3 trigonal pyramids and an edgeedge with one OLiTiCr2 trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cr+3.33+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cr+3.33+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cr+3.33+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cr+3.33+ atoms. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Cr+3.33+ atoms to form distorted corner-sharing OLiCr3 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cr+3.33+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cr+3.33+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.33+ atoms. In the twenty-third O2- site, O2- is bonded to one Li1+, one Ti4+, and two Cr+3.33+ atoms to form a mixture of distorted corner and edge-sharing OLiTiCr2 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cr+3.33+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cr+3.33+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cr+3.33+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.33+ atoms. In the twenty-eighth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Cr+3.33+ atoms to form a mixture of distorted corner and edge-sharing OLiTiCr2 trigonal pyramids. In the twenty-ninth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Cr+3.33+ atoms to form a mixture of distorted corner and edge-sharing OLiTiCr2 trigonal pyramids. In the thirtieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.33+ atoms. In the thirty-first O2- site, O2- is bonded to one Li1+, one Ti4+, and two Cr+3.33+ atoms to form distorted OLiTiCr2 trigonal pyramids that share corners with two OLiTiCr2 trigonal pyramids and an edgeedge with on

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cr3FeO8 by Materials Project

Li2Cr3FeO8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are three shorter (2.02 Å) and one longer (2.03 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 2.00–2.04 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 2.01–2.05 Å. There are twelve inequivalent Cr+3.67+ sites. In the first Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CrO6 octahedra. There are two shorter (2.02 Å) and four longer (2.03 Å) Cr–O bond lengths. In the second Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.90–2.03 Å. In the third Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.02 Å. In the fourth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–2.04 Å. In the fifth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.05 Å. In the sixth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.92–1.99 Å. In the seventh Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.06 Å. In the eighth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.92–2.01 Å. In the ninth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.04 Å. In the tenth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.02 Å. In the eleventh Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.92–1.99 Å. In the twelfth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–2.01 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.05 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.07 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.07 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.07 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Cr+3.67+, and one Fe3+ atom to form distorted OLiCr2Fe tetrahedra that share a cornercorner with one OLiCr2Fe tetrahedra and corners with four OLiCr3 trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Fe3+ atom. In the third O2- site, O2- is bonded to one Li1+ and three Cr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiCr3 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded to one Li1+, two Cr+3.67+, and one Fe3+ atom to form distorted OLiCr2Fe trigonal pyramids that share corners with two OLiCr2Fe tetrahedra, corners with two OLiCr3 trigonal pyramids, an edgeedge with one OLiCr3 tetrahedra, and an edgeedge with one OLiCr2Fe trigonal pyramid. In the sixth O2- site, O2- is bonded to one Li1+ and three Cr+3.67+ atoms to form distorted OLiCr3 trigonal pyramids that share corners with three OLiCr2Fe tetrahedra and corners with three OLiCr3 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+, two Cr+3.67+, and one Fe3+ atom to form distorted OLiCr2Fe tetrahedra that share corners with two OLiCr2Fe tetrahedra and corners with four OLiCr3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.67+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Cr+3.67+ atoms to form distorted OLiCr3 trigonal pyramids that share corners with two OLiCr2Fe tetrahedra, corners with three OLiCr3 trigonal pyramids, and an edgeedge with one OLiCr2Fe trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded to one Li1+, two Cr+3.67+, and one Fe3+ atom to form distorted OLiCr2Fe trigonal pyramids that share a cornercorner with one OLiCr3 tetrahedra, corners with two OLiCr2Fe trigonal pyramids, and an edgeedge with one OLiCr3 trigonal pyramid. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Fe3+ atom. In the eighteenth O2- site, O2- is bonded to one Li1+, two Cr+3.67+, and one Fe3+ atom to form distorted OLiCr2Fe trigonal pyramids that share a cornercorner with one OLiCr2Fe tetrahedra, corners with three OLiCr3 trigonal pyramids, and an edgeedge with one OLiCr3 trigonal pyramid. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Cr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiCr3 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Fe3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Fe3+ atom. In the twenty-second O2- site, O2- is bonded to one Li1+ and three Cr+3.67+ atoms to form distorted OLiCr3 trigonal pyramids that share a cornercorner with one OLiCr2Fe tetrahedra and corners with four OLiCr3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Li1+, two Cr+3.67+, and one Fe3+ atom to form distorted OLiCr2Fe trigonal pyramids that share corners with four OLiCr2Fe trigonal pyramids and an edgeedge with one OLiCr3 trigonal pyramid. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Fe3+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Fe3+ atom. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Fe3+ atom. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Cr+3.67+ atoms to form distorted OLiCr3 trigonal pyramids that share a cornercorner with one OLiCr3 tetrahedra, corners with three OLiCr2Fe trigonal pyramids, and an edgeedge with one OLiCr2Fe trigonal pyramid. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Fe3+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Fe3+ atom. In the thirtieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.67+ at

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Cr13Se23 by Materials Project

Na4Cr13Se23 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.97–3.06 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.90–3.06 Å. In the third Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 pentagonal pyramids that share corners with seven CrSe6 octahedra, corners with two equivalent CrSe5 square pyramids, edges with two equivalent CrSe6 octahedra, edges with two equivalent NaSe6 pentagonal pyramids, an edgeedge with one CrSe5 square pyramid, and a faceface with one CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 11–47°. There are a spread of Na–Se bond distances ranging from 2.99–3.09 Å. In the fourth Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.94–3.01 Å. There are thirteen inequivalent Cr+3.23+ sites. In the first Cr+3.23+ site, Cr+3.23+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with eight CrSe6 octahedra, corners with two equivalent CrSe5 square pyramids, edges with two equivalent CrSe6 octahedra, and a faceface with one CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Cr–Se bond distances ranging from 2.45–2.65 Å. In the second Cr+3.23+ site, Cr+3.23+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–Se bond distances ranging from 2.48–2.66 Å. In the third Cr+3.23+ site, Cr+3.23+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Cr–Se bond distances ranging from 2.46–2.58 Å. In the fourth Cr+3.23+ site, Cr+3.23+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cr–Se bond distances ranging from 2.49–2.62 Å. In the fifth Cr+3.23+ site, Cr+3.23+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–Se bond distances ranging from 2.46–2.67 Å. In the sixth Cr+3.23+ site, Cr+3.23+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Cr–Se bond distances ranging from 2.55–2.57 Å. In the seventh Cr+3.23+ site, Cr+3.23+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–Se bond distances ranging from 2.45–2.68 Å. In the eighth Cr+3.23+ site, Cr+3.23+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent CrSe6 octahedra, a cornercorner with one NaSe6 pentagonal pyramid, and edges with six CrSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–Se bond distances ranging from 2.52–2.58 Å. In the ninth Cr+3.23+ site, Cr+3.23+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent CrSe6 octahedra, corners with two equivalent NaSe6 pentagonal pyramids, and edges with six CrSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–Se bond distances ranging from 2.51–2.57 Å. In the tenth Cr+3.23+ site, Cr+3.23+ is bonded to six Se2- atoms to form CrSe6 octahedra that share edges with four CrSe6 octahedra, edges with two equivalent NaSe6 pentagonal pyramids, and edges with two equivalent CrSe5 square pyramids. There are a spread of Cr–Se bond distances ranging from 2.48–2.71 Å. In the eleventh Cr+3.23+ site, Cr+3.23+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent NaSe6 pentagonal pyramids, edges with six CrSe6 octahedra, and a faceface with one NaSe6 pentagonal pyramid. There are a spread of Cr–Se bond distances ranging from 2.49–2.59 Å. In the twelfth Cr+3.23+ site, Cr+3.23+ is bonded to five Se2- atoms to form CrSe5 square pyramids that share corners with two equivalent CrSe6 octahedra, corners with two equivalent NaSe6 pentagonal pyramids, edges with two equivalent CrSe6 octahedra, an edgeedge with one NaSe6 pentagonal pyramid, and edges with two equivalent CrSe5 square pyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–Se bond distances ranging from 2.42–2.57 Å. In the thirteenth Cr+3.23+ site, Cr+3.23+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent CrSe6 octahedra, corners with two equivalent NaSe6 pentagonal pyramids, and edges with six CrSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cr–Se bond distances ranging from 2.50–2.59 Å. There are twenty-three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Cr+3.23+ atoms to form distorted SeCr5 square pyramids that share corners with two equivalent SeNaCr3 trigonal pyramids, edges with two equivalent SeCr5 square pyramids, edges with two equivalent SeNa2Cr3 trigonal bipyramids, and an edgeedge with one SeNaCr3 trigonal pyramid. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Cr+3.23+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr+3.23+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Na1+ and three Cr+3.23+ atoms to form SeNa2Cr3 square pyramids that share corners with two equivalent SeCr5 square pyramids, corners with two equivalent SeNa2Cr3 trigonal bipyramids, corners with two equivalent SeNaCr3 trigonal pyramids, edges with three SeNa2Cr3 square pyramids, and an edgeedge with one SeNa2Cr3 trigonal bipyramid. In the fifth Se2- site, Se2- is bonded in a distorted trigonal planar geometry to three Cr+3.23+ atoms. In the sixth Se2- site, Se2- is bonded to five Cr+3.23+ atoms to form distorted SeCr5 square pyramids that share corners with two equivalent SeCr5 square pyramids, corners with three SeNaCr3 trigonal pyramids, edges with three SeCr5 square pyramids, edges with two equivalent SeNa2Cr3 trigonal bipyramids, and an edgeedge with one SeNaCr3 trigonal pyramid. In the seventh Se2- site, Se2- is bonded to one Na1+ and three Cr+3.23+ atoms to form SeNaCr3 trigonal pyramids that share corners with five SeCr5 square pyramids, corners with two equivalent SeNa2Cr3 trigonal bipyramids, corners with two equivalent SeNaCr3 trigonal pyramids, an edgeedge with one SeCr5 square pyramid, and edges with two equivalent SeNa2Cr3 trigonal bipyramids. In the eighth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three Cr+3.23+ atoms. In the ninth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr+3.23+ atoms. In the tenth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr+3.23+ atoms. In the eleventh Se2- site, Se2- is bonded to two equivalent Na1+ and three Cr+3.23+ atoms to form distorted SeNa2Cr3 trigonal bipyramids that share corners with two equivalent SeNa2Cr3 square pyramids, corners with two equivalent SeNaCr3 trigonal pyramids, edges with three SeNa2Cr3 square pyramids, edges with two equivalent SeNa2Cr3 trigonal bipyramids, and edges with two equivalent SeNaCr3 trigonal pyramids. In the twelfth Se2- site, Se2- is bonded to three Na1+ and three Cr+3.23+ atoms to form SeNa3Cr3 octahedra that share a cornercorner with one SeCr5 square pyramid, corners with two equivalent SeNaCr3 trigonal pyramids, and edges with four SeNa3Cr3 octahedra. In the thirteenth Se2- site, Se2- is bonded to five Cr+3.23+ atoms to form distorted SeCr5 square pyramids that share a cornercorner with one SeNa3Cr3 octahedra, corners with four SeNa2Cr3 square pyramids, and edges with four SeNa2Cr3 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the fourteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Cr+3.23+ atoms. In the fifteenth Se2- site, Se2- is bonded to one Na1+ and three Cr+3.23+ atoms to form SeNaCr3 trigonal pyramids that share corners with two equivalent SeNa3Cr3 octahedra, corners with two equivalent SeCr5 square pyramids, corners with two equivalent SeNa2Cr3 trigonal bipyramids, corners with two equivalent SeNaCr3 trigonal pyramids, and an edgeedge with one SeCr5 square pyramid. The corner-sharing octahedral tilt angles are 39°. In the sixteenth Se2- site, Se2- is bonded to three Na1+ and three Cr+3.23+ atoms to form SeNa3Cr3 octahedra that share corners with two equivalent SeNa2Cr3 trigonal bipyramids and edges with four SeNa3Cr3 octahedra. In the seventeenth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr+3.23+ atoms. In the eighteenth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr+3.23+ atoms. In the nineteenth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Na1+ and three Cr+3.23+ atoms. In the twentieth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Cr+3.23+ atoms. In the twenty-first Se2- site, Se2- is bonded in a 6-coordinate geometry to three Na1+ and three Cr+3.23+ atoms. In the twenty-second Se2- site, Se2- is bonded in a distorted trigonal planar geometry to three Cr+3.23+ atoms. In the twenty-third Se2- site, Se2- is bonded to two equivalent Na1+ and three Cr+3.23+ atoms to form distorted SeNa2Cr3 trigonal bipyramids that share corners with two equivalent SeNa3Cr3 octahedra, corners with two equivalent SeNaCr3 trigonal pyramids, edges with two equivalent SeCr5 square pyramids, and edges with two equivalent SeNa2Cr3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 42°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Cr4(PO4)6 by Materials Project

Li3Cr4(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.10–2.48 Å. In the second Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–1.98 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.07–2.46 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.50 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.64 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.51 Å. There are eight inequivalent Cr+3.75+ sites. In the first Cr+3.75+ site, Cr+3.75+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–2.08 Å. In the second Cr+3.75+ site, Cr+3.75+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and edges with three CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–1.98 Å. In the third Cr+3.75+ site, Cr+3.75+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–2.07 Å. In the fourth Cr+3.75+ site, Cr+3.75+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.92–2.07 Å. In the fifth Cr+3.75+ site, Cr+3.75+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.94–2.08 Å. In the sixth Cr+3.75+ site, Cr+3.75+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and edges with three CrO6 octahedra. There is two shorter (1.97 Å) and four longer (1.98 Å) Cr–O bond length. In the seventh Cr+3.75+ site, Cr+3.75+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.93–2.07 Å. In the eighth Cr+3.75+ site, Cr+3.75+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.94–2.09 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 34–58°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 38–59°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 39–59°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 37–57°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 37–56°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr+3.75+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr+3.75+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+3.75+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+3.75+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+3.75+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr+3.75+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+3.75+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+3.75+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr+3.75+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+3.75+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr+3.75+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+3.75+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr+3.75+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr+3.75+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+3.75+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr+3.75+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+3.75+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr+3.75+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+3.75+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+3.75+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr+3.75+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+3.75+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr+3.75+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+3.75+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+3.75+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+3.75+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr+3.75+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+3.75+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+3.75+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cr+3.75+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+3.75+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+3.75+ and one P5+ atom. In the forty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+3.75+ and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+3.75+ and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+3.75+ and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+3.75+ a

36 MATERIALS SCIENCE↗