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DOE OSTI2020

Materials Data on Cr5S8 by Materials Project

Cr5S8 is beta indium sulfide-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Cr+3.20+ sites. In the first Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of corner and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cr–S bond distances ranging from 2.39–2.41 Å. In the second Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of corner and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are three shorter (2.38 Å) and three longer (2.42 Å) Cr–S bond lengths. In the third Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Cr–S bond distances ranging from 2.29–2.48 Å. In the fourth Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cr–S bond distances ranging from 2.30–2.46 Å. In the fifth Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Cr–S bond distances ranging from 2.30–2.47 Å. In the sixth Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–S bond distances ranging from 2.32–2.40 Å. In the seventh Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Cr–S bond distances ranging from 2.31–2.42 Å. In the eighth Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–S bond distances ranging from 2.30–2.44 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.20+ atoms. In the second S2- site, S2- is bonded to four Cr+3.20+ atoms to form a mixture of distorted edge and corner-sharing SCr4 trigonal pyramids. In the third S2- site, S2- is bonded to four Cr+3.20+ atoms to form a mixture of distorted edge and corner-sharing SCr4 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Cr+3.20+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr+3.20+ atoms. In the sixth S2- site, S2- is bonded to four Cr+3.20+ atoms to form a mixture of edge and corner-sharing SCr4 trigonal pyramids. In the seventh S2- site, S2- is bonded to four Cr+3.20+ atoms to form a mixture of distorted edge and corner-sharing SCr4 trigonal pyramids. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr+3.20+ atoms. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr+3.20+ atoms. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.20+ atoms. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.20+ atoms. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Cr2CuF14 by Materials Project

Ba2Cr2CuF14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.60–3.12 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.59–3.12 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.59–3.09 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.59–3.10 Å. There are four inequivalent Cr+4.50+ sites. In the first Cr+4.50+ site, Cr+4.50+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Cr–F bond distances ranging from 1.81–1.94 Å. In the second Cr+4.50+ site, Cr+4.50+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Cr–F bond distances ranging from 1.81–1.94 Å. In the third Cr+4.50+ site, Cr+4.50+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Cr–F bond distances ranging from 1.81–1.94 Å. In the fourth Cr+4.50+ site, Cr+4.50+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Cr–F bond distances ranging from 1.81–1.94 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with four CrF6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Cu–F bond distances ranging from 1.85–2.53 Å. In the second Cu1+ site, Cu1+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with four CrF6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Cu–F bond distances ranging from 1.85–2.52 Å. There are twenty-eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Cr+4.50+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Cr+4.50+, and one Cu1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Cr+4.50+, and one Cu1+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Cr+4.50+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Cu1+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Cu1+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Cr+4.50+, and one Cu1+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Cr+4.50+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Cr+4.50+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Cr+4.50+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one Cr+4.50+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Cr+4.50+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one Cr+4.50+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one Cr+4.50+ atom. In the fifteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Cu1+ atom. In the sixteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Cr+4.50+ atom. In the seventeenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Cr+4.50+, and one Cu1+ atom. In the eighteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Cr+4.50+ atom. In the nineteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Cr+4.50+, and one Cu1+ atom. In the twentieth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Cr+4.50+, and one Cu1+ atom. In the twenty-first F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Cr+4.50+, and one Cu1+ atom. In the twenty-second F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one Cr+4.50+ atom. In the twenty-third F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Cr+4.50+ atom. In the twenty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Cr+4.50+, and one Cu1+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Cu1+ atom. In the twenty-sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Cr+4.50+ atom. In the twenty-seventh F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Cr+4.50+ atom. In the twenty-eighth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Cr+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4CaCr4Cu2F28 by Materials Project

Ba4CaCr4Cu2F28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.70–3.02 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.62–3.00 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.61–3.02 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.72–3.00 Å. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.32–2.63 Å. There are four inequivalent Cr+3.75+ sites. In the first Cr+3.75+ site, Cr+3.75+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Cr–F bond distances ranging from 1.81–1.96 Å. In the second Cr+3.75+ site, Cr+3.75+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Cr–F bond distances ranging from 1.93–1.97 Å. In the third Cr+3.75+ site, Cr+3.75+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Cr–F bond distances ranging from 1.92–1.97 Å. In the fourth Cr+3.75+ site, Cr+3.75+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Cr–F bond distances ranging from 1.80–1.96 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with four CrF6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Cu–F bond distances ranging from 1.84–2.50 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with four CrF6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Cu–F bond distances ranging from 1.84–2.52 Å. There are twenty-eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Cr+3.75+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Cr+3.75+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Cr+3.75+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Cr+3.75+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Cr+3.75+, and one Cu+1.50+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ca2+, and one Cr+3.75+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ca2+, and one Cr+3.75+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Cr+3.75+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Cr+3.75+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+, one Cr+3.75+, and one Cu+1.50+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+, one Cr+3.75+, and one Cu+1.50+ atom. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Cu+1.50+ atom. In the thirteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Cr+3.75+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one Cr+3.75+ atom. In the fifteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Cr+3.75+ atom. In the sixteenth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Cr+3.75+ atom. In the seventeenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Cr+3.75+, and one Cu+1.50+ atom. In the eighteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+, one Cr+3.75+, and one Cu+1.50+ atom. In the nineteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Cr+3.75+ atom. In the twentieth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Ca2+, and one Cr+3.75+ atom. In the twenty-first F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Cu+1.50+ atom. In the twenty-second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Cu+1.50+ atom. In the twenty-third F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Cr+3.75+, and one Cu+1.50+ atom. In the twenty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Cr+3.75+, and one Cu+1.50+ atom. In the twenty-fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Cr+3.75+, and one Cu+1.50+ atom. In the twenty-sixth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+, one Ca2+, and one Cr+3.75+ atom. In the twenty-seventh F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one Cr+3.75+ atom. In the twenty-eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Cu+1.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb(Cr5Te8)3 by Materials Project

Rb(Cr5Te8)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to ten Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.83–4.06 Å. There are eight inequivalent Cr+3.13+ sites. In the first Cr+3.13+ site, Cr+3.13+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–Te bond distances ranging from 2.68–2.86 Å. In the second Cr+3.13+ site, Cr+3.13+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–Te bond distances ranging from 2.68–2.86 Å. In the third Cr+3.13+ site, Cr+3.13+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–Te bond distances ranging from 2.68–2.86 Å. In the fourth Cr+3.13+ site, Cr+3.13+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Te bond distances ranging from 2.70–2.83 Å. In the fifth Cr+3.13+ site, Cr+3.13+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Te bond distances ranging from 2.68–2.81 Å. In the sixth Cr+3.13+ site, Cr+3.13+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Te bond distances ranging from 2.69–2.82 Å. In the seventh Cr+3.13+ site, Cr+3.13+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–Te bond distances ranging from 2.73–2.75 Å. In the eighth Cr+3.13+ site, Cr+3.13+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.73 Å) and four longer (2.74 Å) Cr–Te bond lengths. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Cr+3.13+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to one Rb1+ and four Cr+3.13+ atoms. In the third Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Cr+3.13+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Cr+3.13+ atoms. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Cr+3.13+ atoms. In the sixth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Cr+3.13+ atoms. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to one Rb1+ and three Cr+3.13+ atoms. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to one Rb1+ and three Cr+3.13+ atoms. In the ninth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cr+3.13+ atoms. In the tenth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and three Cr+3.13+ atoms. In the eleventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cr+3.13+ atoms. In the twelfth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and three Cr+3.13+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Cr3Fe31 by Materials Project

Sm4Cr3Fe31 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 2.99–3.29 Å. In the second Sm site, Sm is bonded in a 9-coordinate geometry to one Cr and eighteen Fe atoms. The Sm–Cr bond length is 3.18 Å. There are a spread of Sm–Fe bond distances ranging from 2.99–3.28 Å. In the third Sm site, Sm is bonded in a 9-coordinate geometry to one Cr and eighteen Fe atoms. The Sm–Cr bond length is 3.16 Å. There are a spread of Sm–Fe bond distances ranging from 2.99–3.29 Å. In the fourth Sm site, Sm is bonded in a 9-coordinate geometry to one Cr and eighteen Fe atoms. The Sm–Cr bond length is 3.16 Å. There are a spread of Sm–Fe bond distances ranging from 2.99–3.30 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 1-coordinate geometry to one Sm, one Cr, and twelve Fe atoms. The Cr–Cr bond length is 2.21 Å. There are a spread of Cr–Fe bond distances ranging from 2.61–2.71 Å. In the second Cr site, Cr is bonded in a 1-coordinate geometry to one Sm, one Cr, and twelve Fe atoms. There are a spread of Cr–Fe bond distances ranging from 2.59–2.72 Å. In the third Cr site, Cr is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Cr–Fe bond distances ranging from 2.30–2.76 Å. There are nineteen inequivalent Fe sites. In the first Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeSm2CrFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.63 Å. In the second Fe site, Fe is bonded to two Sm, two Cr, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeSm2Cr2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.45 Å. In the third Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with sixteen FeSm2Cr2Fe8 cuboctahedra, edges with eight FeSm2Cr2Fe8 cuboctahedra, and faces with ten FeSm2CrFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.62 Å. In the fourth Fe site, Fe is bonded to two Sm, two Cr, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeSm2Cr2Fe8 cuboctahedra. There are five shorter (2.42 Å) and three longer (2.43 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form a mixture of corner, edge, and face-sharing FeSm3CrFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.63 Å. In the sixth Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form a mixture of corner, edge, and face-sharing FeSm3CrFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.64 Å. In the seventh Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form FeSm3CrFe8 cuboctahedra that share corners with twenty-one FeSm2Cr2Fe8 cuboctahedra, edges with ten FeSm2Cr2Fe8 cuboctahedra, and faces with ten FeSm2CrFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.61 Å. In the eighth Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form FeSm3CrFe8 cuboctahedra that share corners with seventeen FeSm2Cr2Fe8 cuboctahedra, edges with eight FeSm2CrFe9 cuboctahedra, and faces with twenty FeSm2Cr2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.63 Å. In the ninth Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of corner, edge, and face-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.51–2.64 Å. In the tenth Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form a mixture of corner, edge, and face-sharing FeSm3CrFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.52–2.64 Å. In the eleventh Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form a mixture of corner, edge, and face-sharing FeSm3CrFe8 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.63 Å) Fe–Fe bond lengths. In the twelfth Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of corner, edge, and face-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.51–2.64 Å. In the thirteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Cr, and nine Fe atoms. There are two shorter (2.50 Å) and one longer (2.75 Å) Fe–Fe bond lengths. In the fourteenth Fe site, Fe is bonded to two Sm, two Cr, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeSm2Cr2Fe8 cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å. In the fifteenth Fe site, Fe is bonded to two Sm, two Cr, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeSm2Cr2Fe8 cuboctahedra. The Fe–Fe bond length is 2.48 Å. In the sixteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Cr, and nine Fe atoms. There are one shorter (2.48 Å) and one longer (2.75 Å) Fe–Fe bond lengths. In the seventeenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Cr, and nine Fe atoms. There are one shorter (2.49 Å) and one longer (2.72 Å) Fe–Fe bond lengths. In the eighteenth Fe site, Fe is bonded to two Sm, two Cr, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeSm2Cr2Fe8 cuboctahedra. The Fe–Fe bond length is 2.47 Å. In the nineteenth Fe site, Fe is bonded in a distorted single-bond geometry to one Sm, one Cr, and twelve Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Cr4P4(CO7)4 by Materials Project

Li9Cr4P4(CO7)4 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 in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.12 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.23 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two CrO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 62–83°. There are a spread of Li–O bond distances ranging from 2.04–2.33 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two CrO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 64–77°. There are a spread of Li–O bond distances ranging from 2.04–2.30 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.52 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two CrO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 63–77°. There are a spread of Li–O bond distances ranging from 2.03–2.24 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.64 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.68 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.19 Å. There are four inequivalent Cr+2.75+ sites. In the first Cr+2.75+ site, Cr+2.75+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 2.07–2.37 Å. In the second Cr+2.75+ site, Cr+2.75+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.98–2.10 Å. In the third Cr+2.75+ site, Cr+2.75+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 2.00–2.11 Å. In the fourth Cr+2.75+ site, Cr+2.75+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four PO4 tetrahedra and corners with two LiO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 2.00–2.12 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO6 octahedra and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 37–49°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO6 octahedra and corners with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO6 octahedra and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO6 octahedra and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr+2.75+, and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+2.75+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+2.75+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Cr+2.75+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+2.75+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+2.75+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr+2.75+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr+2.75+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+2.75+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+2.75+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cr+2.75+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+2.75+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded to two Li1+, one Cr+2.75+, and one P5+ atom to form distorted corner-sharing OLi2CrP tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr+2.75+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+2.75+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+2.75+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr+2.75+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr+2.75+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr+2.75+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr+2.75+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr+2.75+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+2.75+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded to three Li1+ and one C4+ atom to form corner-sharing OLi3C tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+2.75+, and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+2.75+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Cr3Fe by Materials Project

Zr2Cr3Fe is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, eight Cr, and four equivalent Fe atoms. There are a spread of Zr–Zr bond distances ranging from 3.03–3.09 Å. There are a spread of Zr–Cr bond distances ranging from 2.93–2.97 Å. All Zr–Fe bond lengths are 2.94 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, ten Cr, and two equivalent Fe atoms. There are two shorter (3.09 Å) and one longer (3.12 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.88–2.98 Å. Both Zr–Fe bond lengths are 2.90 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, ten Cr, and two equivalent Fe atoms. There are one shorter (3.06 Å) and two longer (3.09 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.88–2.98 Å. Both Zr–Fe bond lengths are 2.90 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, eight Cr, and four equivalent Fe atoms. There are a spread of Zr–Cr bond distances ranging from 2.93–2.97 Å. All Zr–Fe bond lengths are 2.94 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, eight Cr, and four equivalent Fe atoms. There are one shorter (3.03 Å) and one longer (3.06 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.93–2.97 Å. All Zr–Fe bond lengths are 2.94 Å. In the sixth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, ten Cr, and two equivalent Fe atoms. The Zr–Zr bond length is 3.12 Å. There are a spread of Zr–Cr bond distances ranging from 2.88–2.98 Å. Both Zr–Fe bond lengths are 2.90 Å. In the seventh Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, eight Cr, and four equivalent Fe atoms. There are a spread of Zr–Cr bond distances ranging from 2.93–2.97 Å. All Zr–Fe bond lengths are 2.94 Å. There are four inequivalent Cr sites. In the first Cr site, Cr is bonded to six Zr, two equivalent Cr, and four equivalent Fe atoms to form CrZr6Cr2Fe4 cuboctahedra that share corners with eighteen CrZr6Cr2Fe4 cuboctahedra, edges with six CrZr6Cr2Fe4 cuboctahedra, faces with eight equivalent FeZr6Cr4Fe2 cuboctahedra, and faces with ten CrZr6Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.50 Å. There are two shorter (2.47 Å) and two longer (2.56 Å) Cr–Fe bond lengths. In the second Cr site, Cr is bonded to six Zr and six Cr atoms to form CrZr6Cr6 cuboctahedra that share corners with six equivalent FeZr6Cr4Fe2 cuboctahedra, corners with twelve CrZr6Cr2Fe4 cuboctahedra, edges with two equivalent CrZr6Cr6 cuboctahedra, edges with four equivalent FeZr6Cr4Fe2 cuboctahedra, faces with two equivalent FeZr6Cr4Fe2 cuboctahedra, and faces with sixteen CrZr6Cr2Fe4 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.49–2.57 Å. In the third Cr site, Cr is bonded to six Zr and six Cr atoms to form CrZr6Cr6 cuboctahedra that share corners with eight equivalent FeZr6Cr4Fe2 cuboctahedra, corners with ten CrZr6Cr2Fe4 cuboctahedra, edges with six CrZr6Cr2Fe4 cuboctahedra, faces with four equivalent FeZr6Cr4Fe2 cuboctahedra, and faces with fourteen CrZr6Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.52 Å. In the fourth Cr site, Cr is bonded to six Zr, four Cr, and two equivalent Fe atoms to form CrZr6Cr4Fe2 cuboctahedra that share corners with four equivalent FeZr6Cr4Fe2 cuboctahedra, corners with eight CrZr6Cr2Fe4 cuboctahedra, edges with six equivalent CrZr6Cr4Fe2 cuboctahedra, faces with six equivalent FeZr6Cr4Fe2 cuboctahedra, and faces with fourteen CrZr6Cr2Fe4 cuboctahedra. Both Cr–Fe bond lengths are 2.50 Å. Fe is bonded to six Zr, four Cr, and two equivalent Fe atoms to form distorted FeZr6Cr4Fe2 cuboctahedra that share corners with four equivalent FeZr6Cr4Fe2 cuboctahedra, corners with fourteen CrZr6Cr6 cuboctahedra, edges with two equivalent FeZr6Cr4Fe2 cuboctahedra, edges with four equivalent CrZr6Cr6 cuboctahedra, faces with four equivalent FeZr6Cr4Fe2 cuboctahedra, and faces with fourteen CrZr6Cr2Fe4 cuboctahedra. There are one shorter (2.52 Å) and one longer (2.57 Å) Fe–Fe bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf6Cr5Si7 by Materials Project

Hf6Cr5Si7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Hf sites. In the first Hf site, Hf is bonded in a 7-coordinate geometry to two equivalent Cr and seven Si atoms. Both Hf–Cr bond lengths are 2.98 Å. There are a spread of Hf–Si bond distances ranging from 2.69–2.83 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to two equivalent Cr and seven Si atoms. Both Hf–Cr bond lengths are 2.98 Å. There are a spread of Hf–Si bond distances ranging from 2.78–2.85 Å. In the third Hf site, Hf is bonded in a 6-coordinate geometry to three Cr and six Si atoms. There are two shorter (2.85 Å) and one longer (2.96 Å) Hf–Cr bond lengths. There are a spread of Hf–Si bond distances ranging from 2.66–2.84 Å. In the fourth Hf site, Hf is bonded in a 6-coordinate geometry to two equivalent Cr and six Si atoms. Both Hf–Cr bond lengths are 2.83 Å. There are a spread of Hf–Si bond distances ranging from 2.66–2.83 Å. In the fifth Hf site, Hf is bonded in a 10-coordinate geometry to five Cr and five Si atoms. There are a spread of Hf–Cr bond distances ranging from 2.94–3.07 Å. There are a spread of Hf–Si bond distances ranging from 2.79–2.95 Å. In the sixth Hf site, Hf is bonded to seven Si atoms to form distorted HfSi7 pentagonal bipyramids that share corners with four equivalent CrHf5Cr3Si4 cuboctahedra, corners with two equivalent HfSi7 pentagonal bipyramids, and edges with two equivalent HfSi7 pentagonal bipyramids. There are a spread of Hf–Si bond distances ranging from 2.67–2.89 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 7-coordinate geometry to one Cr and six Si atoms. The Cr–Cr bond length is 2.42 Å. There are a spread of Cr–Si bond distances ranging from 2.44–2.66 Å. In the second Cr site, Cr is bonded in a 12-coordinate geometry to four Hf, two equivalent Cr, and three Si atoms. Both Cr–Cr bond lengths are 2.38 Å. There are one shorter (2.36 Å) and two longer (2.42 Å) Cr–Si bond lengths. In the third Cr site, Cr is bonded to five Hf, three Cr, and four Si atoms to form distorted CrHf5Cr3Si4 cuboctahedra that share corners with two equivalent CrHf5Cr3Si4 cuboctahedra, corners with two equivalent HfSi7 pentagonal bipyramids, and faces with two equivalent CrHf5Cr3Si4 cuboctahedra. There are one shorter (2.53 Å) and one longer (2.56 Å) Cr–Cr bond lengths. There are a spread of Cr–Si bond distances ranging from 2.44–2.50 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Hf and four Cr atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to five Hf and four equivalent Cr atoms. In the third Si site, Si is bonded in a 10-coordinate geometry to seven Hf, one Cr, and two equivalent Si atoms. There are one shorter (2.50 Å) and one longer (2.59 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to four Hf and five Cr atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to five Hf and four Cr atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to five Hf and four Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3VCr3O8 by Materials Project

Li3VCr3O8 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 LiO6 octahedra that share corners with two VO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one VO6 octahedra, edges with four LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Li–O bond distances ranging from 2.14–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with four CrO6 octahedra, edges with four LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.12–2.31 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one VO6 octahedra, corners with five CrO6 octahedra, edges with two equivalent VO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Li–O bond distances ranging from 2.10–2.27 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one VO6 octahedra, corners with five CrO6 octahedra, edges with three VO6 octahedra, edges with three CrO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.13–2.23 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with four CrO6 octahedra, edges with four LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.17–2.26 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one VO6 octahedra, corners with five CrO6 octahedra, edges with three VO6 octahedra, edges with three CrO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.13–2.24 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, an edgeedge with one VO6 octahedra, edges with five LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of V–O bond distances ranging from 1.90–2.06 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five LiO6 octahedra, an edgeedge with one VO6 octahedra, edges with four LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of V–O bond distances ranging from 1.91–2.07 Å. There are six inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four LiO6 octahedra, edges with two VO6 octahedra, edges with four CrO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Cr–O bond distances ranging from 2.01–2.05 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five LiO6 octahedra, an edgeedge with one VO6 octahedra, edges with four LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Cr–O bond distances ranging from 2.00–2.10 Å. In the third Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five LiO6 octahedra, edges with two VO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Cr–O bond distances ranging from 2.01–2.08 Å. In the fourth Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five LiO6 octahedra, edges with two VO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Cr–O bond distances ranging from 2.01–2.06 Å. In the fifth Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four LiO6 octahedra, an edgeedge with one VO6 octahedra, edges with five LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Cr–O bond distances ranging from 2.00–2.06 Å. In the sixth Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four LiO6 octahedra, edges with two VO6 octahedra, edges with four CrO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Cr–O bond distances ranging from 1.98–2.09 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Cr+2.67+ atoms to form OLi3Cr3 octahedra that share a cornercorner with one OLi3V2Cr octahedra, corners with five OLi2VCr2 square pyramids, edges with two equivalent OLi3Cr3 octahedra, and edges with ten OLi2Cr3 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the second O2- site, O2- is bonded to two Li1+ and three Cr+2.67+ atoms to form OLi2Cr3 square pyramids that share a cornercorner with one OLi3V2Cr octahedra, corners with eight OLi2VCr2 square pyramids, edges with four OLi3Cr3 octahedra, and edges with four OLi2Cr3 square pyramids. The corner-sharing octahedral tilt angles are 3°. In the third O2- site, O2- is bonded to two Li1+ and three Cr+2.67+ atoms to form OLi2Cr3 square pyramids that share corners with two OLi3Cr3 octahedra, corners with seven OLi2VCr2 square pyramids, edges with three OLi3Cr3 octahedra, and edges with five OLi2Cr3 square pyramids. The corner-sharing octahedra tilt angles range from 2–5°. In the fourth O2- site, O2- is bonded to two Li1+, one V5+, and two Cr+2.67+ atoms to form OLi2VCr2 square pyramids that share corners with two OLi3Cr3 octahedra, corners with seven OLi2Cr3 square pyramids, edges with three OLi3Cr3 octahedra, and edges with five OLi2Cr3 square pyramids. The corner-sharing octahedra tilt angles range from 4–5°. In the fifth O2- site, O2- is bonded to two Li1+, one V5+, and two Cr+2.67+ atoms to form OLi2VCr2 square pyramids that share corners with two OLi3Cr3 octahedra, corners with seven OLi2Cr3 square pyramids, edges with three OLi3Cr3 octahedra, and edges with five OLi2Cr3 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. In the sixth O2- site, O2- is bonded to three Li1+, one V5+, and two Cr+2.67+ atoms to form OLi3VCr2 octahedra that share a cornercorner with one OLi3Cr3 octahedra, corners with five OLi2VCr2 square pyramids, edges with two equivalent OLi3V2Cr octahedra, and edges with ten OLi2Cr3 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the seventh O2- site, O2- is bonded to two Li1+, two V5+, and one Cr+2.67+ atom to form OLi2V2Cr square pyramids that share a cornercorner with one OLi3Cr3 octahedra, corners with eight OLi2Cr3 square pyramids, edges with four OLi3Cr3 octahedra, and edges with four OLi2VCr2 square pyramids. The corner-sharing octahedral tilt angles are 7°. In the eighth O2- site, O2- is bonded to three Li1+ and three Cr+2.67+ atoms to form OLi3Cr3 octahedra that share a cornercorner with one OLi3VCr2 octahedra, corners with five OLi2Cr3 square pyramids, edges with two equivalent OLi3Cr3 octahedra, and edges with ten OLi2Cr3 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the ninth O2- site, O2- is bonded to two Li1+, one V5+, and two Cr+2.67+ atoms to form OLi2VCr2 square pyramids that share corners with two OLi3Cr3 octahedra, corners with seven OLi2Cr3 square pyramids, edges with three OLi3Cr3 octahedra, and edges with five OLi2VCr2 square pyramids. The corner-sharing octahedra tilt angles range from 4–7°. In the tenth O2- site, O2- is bonded to two Li1+, one V5+, and two Cr+2.67+ atoms to form OLi2VCr2 square pyramids that share corners with two OLi3Cr3 octahedra, corners with seven OLi2Cr3 square pyramids, edges with three OLi3Cr3 octahedra, and edges with five OLi2Cr3 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the eleventh O2- site, O2- is bonded to two Li1+, one V5+, and two Cr+2.67+ atoms to form OLi2VCr2 square pyramids that share corners with two OLi3Cr3 octahedra, corners with seven OLi2Cr3 square pyramids, edges with three OLi3VCr2 octahedra, and edges with five OLi2Cr3 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. In the twelfth O2- site, O2- is bonded to two Li1+, one V5+, and two Cr+2.67+ atoms to form OLi2VCr2 square pyramids that share a cornercorner with one OLi3VCr2 octahedra, corners with eight OLi2Cr3 square pyramids, edges with four OLi3Cr3 octahedra, and edges with four OLi2VCr2 square pyramids. The corner-sharing octahedral tilt angles are 6°. In the thirteenth O2- site, O2- is bonded to two Li1+ and three Cr+2.67+ atoms to form OLi2Cr3 square pyramids that share a cornercorner with one OLi3Cr3 octahedra, corners with eight OLi2Cr3 square pyramids, edges with four OLi3VCr2 octahedra, and edges with four OLi2Cr3 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the fourteenth O2- site, O2- is bonded to three Li1+, two V5+, and one Cr+2.67+ atom to form OLi3V2Cr octahedra that share a cornercorner with one OLi3Cr3 octahedra, corners with five OLi2Cr3 square pyramids, edges with two equivalent OLi3VCr2 octahedra, and edges with ten OLi2VCr2 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the fifteenth O2- site, O2- is bonded to two Li1+ and three Cr+2.67+ atoms to form OLi2Cr3 square pyramids that share corners with two OLi3Cr3 octahedra, corners with seven OLi2Cr3 square pyramids, edges with three OLi3VCr2 octahedra, and edges with five OLi2Cr3 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the sixteenth O2- site, O2- is bonded to two Li1+, one V5+, and two Cr+2.67+ atoms to form OLi2VCr2 square pyramids that share corners with two OLi3Cr3 octahedra, corners with seven OLi2Cr3 square pyramids, edges with three OLi3Cr3 octahedra, and edges with five OLi2VCr2 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cr3FeO8 by Materials Project

Li2Cr3FeO8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two FeO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Li–O bond distances ranging from 2.11–2.30 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CrO6 octahedra, edges with two LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–20°. There are a spread of Li–O bond distances ranging from 2.10–2.26 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CrO6 octahedra, edges with two LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 9–20°. There are a spread of Li–O bond distances ranging from 2.05–2.26 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two FeO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–20°. There are a spread of Li–O bond distances ranging from 2.11–2.28 Å. There are six 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 three LiO6 octahedra, edges with two FeO6 octahedra, edges with three LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Cr–O bond distances ranging from 1.90–2.00 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 three LiO6 octahedra, edges with two FeO6 octahedra, edges with three LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–18°. There are a spread of Cr–O bond distances ranging from 1.93–2.01 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 three LiO6 octahedra, edges with two FeO6 octahedra, edges with three LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Cr–O bond distances ranging from 1.89–2.00 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 three LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with three LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Cr–O bond distances ranging from 1.99–2.04 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 three LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with three LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Cr–O bond distances ranging from 1.90–2.02 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 three LiO6 octahedra, edges with two FeO6 octahedra, edges with three LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Cr–O bond distances ranging from 1.99–2.05 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with three LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–20°. There are a spread of Fe–O bond distances ranging from 1.96–2.08 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with three LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–19°. There are a spread of Fe–O bond distances ranging from 1.97–2.08 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, two Cr+3.67+, and one Fe3+ atom to form OLi2Cr2Fe square pyramids that share corners with two OLi2Cr2Fe square pyramids, corners with three OLiCr2Fe trigonal pyramids, and edges with five OLi2Cr2Fe square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Cr+3.67+ atoms. In the third O2- site, O2- is bonded to one Li1+, two Cr+3.67+, and one Fe3+ atom to form OLiCr2Fe trigonal pyramids that share corners with seven OLi2Cr2Fe square pyramids, corners with two OLiCrFe2 trigonal pyramids, and edges with three OLi2Cr2Fe square pyramids. In the fourth O2- site, O2- is bonded to two Li1+, two Cr+3.67+, and one Fe3+ atom to form OLi2Cr2Fe square pyramids that share corners with two OLi2Cr2Fe square pyramids, corners with three OLiCrFe2 trigonal pyramids, edges with five OLi2Cr2Fe square pyramids, and an edgeedge with one OLiCr2Fe trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, one Cr+3.67+, and two Fe3+ atoms to form OLiCrFe2 trigonal pyramids that share corners with seven OLi2Cr2Fe square pyramids, a cornercorner with one OLiCr2Fe trigonal pyramid, and edges with three OLi2Cr2Fe square pyramids. In the sixth O2- site, O2- is bonded to two Li1+, two Cr+3.67+, and one Fe3+ atom to form OLi2Cr2Fe square pyramids that share corners with two OLi2Cr2Fe square pyramids, a cornercorner with one OLiCr3 trigonal pyramid, edges with five OLi2Cr2Fe square pyramids, and edges with three OLiCr2Fe trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Cr+3.67+ atoms. In the eighth O2- site, O2- is bonded to two Li1+, two Cr+3.67+, and one Fe3+ atom to form OLi2Cr2Fe square pyramids that share corners with two OLi2Cr2Fe square pyramids, corners with three OLiCr2Fe trigonal pyramids, and edges with five OLi2Cr2Fe square pyramids. In the ninth O2- site, O2- is bonded to two Li1+ and three Cr+3.67+ atoms to form OLi2Cr3 square pyramids that share corners with two OLi2Cr2Fe square pyramids, corners with two OLiCr2Fe trigonal pyramids, edges with five OLi2Cr2Fe square pyramids, and an edgeedge with one OLiCrFe2 trigonal pyramid. In the tenth O2- site, O2- is bonded to two Li1+, two Cr+3.67+, and one Fe3+ atom to form OLi2Cr2Fe square pyramids that share corners with two OLi2Cr2Fe square pyramids, corners with two OLiCr2Fe trigonal pyramids, edges with five OLi2Cr2Fe square pyramids, and edges with two OLiCr2Fe trigonal pyramids. In the eleventh 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 twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+3.67+, and two Fe3+ atoms. In the thirteenth O2- site, O2- is bonded to one Li1+ and three Cr+3.67+ atoms to form OLiCr3 trigonal pyramids that share corners with seven OLi2Cr2Fe square pyramids, a cornercorner with one OLiCr2Fe trigonal pyramid, and edges with three OLi2Cr2Fe square pyramids. In the fourteenth O2- site, O2- is bonded to two Li1+, two Cr+3.67+, and one Fe3+ atom to form OLi2Cr2Fe square pyramids that share corners with two OLi2Cr2Fe square pyramids, corners with three OLiCr2Fe trigonal pyramids, edges with five OLi2Cr2Fe square pyramids, and edges with two OLiCrFe2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Li1+ and three Cr+3.67+ atoms to form OLi2Cr3 square pyramids that share corners with two OLi2Cr2Fe square pyramids, corners with four OLiCr2Fe trigonal pyramids, and edges with five OLi2Cr2Fe square pyramids. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Cr+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cr3SnO8 by Materials Project

Li2Cr3SnO8 is Spinel-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are two shorter (2.03 Å) and two longer (2.05 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are two shorter (2.03 Å) and two longer (2.04 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Li–O bond distances ranging from 2.03–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are one shorter (2.03 Å) and three longer (2.04 Å) Li–O bond lengths. There are six 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 SnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.90–2.01 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 equivalent SnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.03–2.05 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 SnO6 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 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 SnO6 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 equivalent SnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.03–2.05 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 SnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.90–2.01 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.09–2.12 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.09–2.12 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.33+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.33+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+ and three Cr+3.33+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+3.33+, and one Sn4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.33+, and one Sn4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.33+, and one Sn4+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.33+, and one Sn4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.33+, and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.33+, and one Sn4+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.33+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.33+, and one Sn4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.33+, and one Sn4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.33+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.33+, and one Sn4+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+3.33+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta6Cr3Ni3C2 by Materials Project

Ta6Cr3Ni3C2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 2-coordinate geometry to four Cr, two equivalent Ni, and two equivalent C atoms. There are two shorter (2.84 Å) and two longer (2.89 Å) Ta–Cr bond lengths. Both Ta–Ni bond lengths are 2.75 Å. Both Ta–C bond lengths are 2.20 Å. In the second Ta site, Ta is bonded in a 2-coordinate geometry to two equivalent Cr, four Ni, and two equivalent C atoms. Both Ta–Cr bond lengths are 2.91 Å. There are two shorter (2.78 Å) and two longer (2.89 Å) Ta–Ni bond lengths. Both Ta–C bond lengths are 2.15 Å. In the third Ta site, Ta is bonded in a 2-coordinate geometry to three Cr, three Ni, and two C atoms. There are two shorter (2.88 Å) and one longer (2.91 Å) Ta–Cr bond lengths. There are two shorter (2.77 Å) and one longer (2.90 Å) Ta–Ni bond lengths. Both Ta–C bond lengths are 2.17 Å. In the fourth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent Cr, four Ni, and two equivalent C atoms. Both Ta–Cr bond lengths are 2.92 Å. There are two shorter (2.76 Å) and two longer (2.92 Å) Ta–Ni bond lengths. Both Ta–C bond lengths are 2.16 Å. In the fifth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to four Cr, two equivalent Ni, and two equivalent C atoms. There are two shorter (2.82 Å) and two longer (2.90 Å) Ta–Cr bond lengths. Both Ta–Ni bond lengths are 2.89 Å. Both Ta–C bond lengths are 2.16 Å. In the sixth Ta site, Ta is bonded in a 2-coordinate geometry to three Cr, three Ni, and two C atoms. There are a spread of Ta–Cr bond distances ranging from 2.81–2.91 Å. There are a spread of Ta–Ni bond distances ranging from 2.77–2.91 Å. There are one shorter (2.16 Å) and one longer (2.17 Å) Ta–C bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Ta, one Cr, and five Ni atoms to form distorted CrTa6CrNi5 cuboctahedra that share corners with three equivalent CrTa6Cr4Ni2 cuboctahedra, edges with six CTa6 octahedra, and faces with eight CrTa6CrNi5 cuboctahedra. The Cr–Cr bond length is 2.45 Å. There are three shorter (2.43 Å) and two longer (2.47 Å) Cr–Ni bond lengths. In the second Cr site, Cr is bonded to six Ta, two equivalent Cr, and four Ni atoms to form distorted CrTa6Cr2Ni4 cuboctahedra that share edges with six CTa6 octahedra and faces with eight CrTa6CrNi5 cuboctahedra. Both Cr–Cr bond lengths are 2.41 Å. There are one shorter (2.45 Å) and three longer (2.46 Å) Cr–Ni bond lengths. In the third Cr site, Cr is bonded to six Ta, four Cr, and two equivalent Ni atoms to form distorted CrTa6Cr4Ni2 cuboctahedra that share corners with four CrTa6CrNi5 cuboctahedra, corners with three equivalent CTa6 octahedra, faces with five CrTa6CrNi5 cuboctahedra, and faces with three CTa6 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. The Cr–Cr bond length is 2.50 Å. Both Cr–Ni bond lengths are 2.52 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to six Ta, five Cr, and one Ni atom. The Ni–Ni bond length is 2.54 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to six Ta, three Cr, and three Ni atoms. There are two shorter (2.56 Å) and one longer (2.58 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to six Ta, three Cr, and three Ni atoms. The Ni–Ni bond length is 2.55 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Ta atoms to form CTa6 octahedra that share corners with three equivalent CrTa6Cr4Ni2 cuboctahedra, corners with six CTa6 octahedra, edges with six CrTa6CrNi5 cuboctahedra, and a faceface with one CrTa6Cr4Ni2 cuboctahedra. The corner-sharing octahedra tilt angles range from 42–44°. In the second C site, C is bonded to six Ta atoms to form CTa6 octahedra that share corners with six CTa6 octahedra, edges with six CrTa6CrNi5 cuboctahedra, and faces with two equivalent CrTa6Cr4Ni2 cuboctahedra. The corner-sharing octahedra tilt angles range from 42–43°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta6Cr3Cu3C2 by Materials Project

Ta6Cr3Cu3C2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 2-coordinate geometry to four Cr, two equivalent Cu, and two equivalent C atoms. There are two shorter (2.80 Å) and two longer (2.95 Å) Ta–Cr bond lengths. Both Ta–Cu bond lengths are 2.74 Å. Both Ta–C bond lengths are 2.21 Å. In the second Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent Cr, four Cu, and two equivalent C atoms. Both Ta–Cr bond lengths are 3.00 Å. There are two shorter (2.77 Å) and two longer (2.90 Å) Ta–Cu bond lengths. Both Ta–C bond lengths are 2.15 Å. In the third Ta site, Ta is bonded in a 2-coordinate geometry to three Cr, three Cu, and two C atoms. There are a spread of Ta–Cr bond distances ranging from 2.86–2.94 Å. There are a spread of Ta–Cu bond distances ranging from 2.75–2.92 Å. There are one shorter (2.17 Å) and one longer (2.19 Å) Ta–C bond lengths. In the fourth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent Cr, four Cu, and two equivalent C atoms. Both Ta–Cr bond lengths are 3.01 Å. There are two shorter (2.74 Å) and two longer (2.92 Å) Ta–Cu bond lengths. Both Ta–C bond lengths are 2.18 Å. In the fifth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to four Cr, two equivalent Cu, and two equivalent C atoms. There are two shorter (2.84 Å) and two longer (2.87 Å) Ta–Cr bond lengths. Both Ta–Cu bond lengths are 2.92 Å. Both Ta–C bond lengths are 2.17 Å. In the sixth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to three Cr, three Cu, and two C atoms. There are a spread of Ta–Cr bond distances ranging from 2.83–2.97 Å. There are a spread of Ta–Cu bond distances ranging from 2.75–2.94 Å. There are one shorter (2.17 Å) and one longer (2.18 Å) Ta–C bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Ta, one Cr, and five Cu atoms to form distorted CrTa6CrCu5 cuboctahedra that share corners with three equivalent CrTa6Cr4Cu2 cuboctahedra, edges with six CTa6 octahedra, and faces with eight CrTa6CrCu5 cuboctahedra. The Cr–Cr bond length is 2.37 Å. There are a spread of Cr–Cu bond distances ranging from 2.47–2.53 Å. In the second Cr site, Cr is bonded to six Ta, two equivalent Cr, and four Cu atoms to form distorted CrTa6Cr2Cu4 cuboctahedra that share edges with six CTa6 octahedra and faces with eight CrTa6CrCu5 cuboctahedra. Both Cr–Cr bond lengths are 2.34 Å. There are a spread of Cr–Cu bond distances ranging from 2.48–2.58 Å. In the third Cr site, Cr is bonded to six Ta, four Cr, and two equivalent Cu atoms to form CrTa6Cr4Cu2 cuboctahedra that share corners with four CrTa6CrCu5 cuboctahedra, corners with three equivalent CTa6 octahedra, faces with five CrTa6CrCu5 cuboctahedra, and faces with three CTa6 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. The Cr–Cr bond length is 2.50 Å. Both Cr–Cu bond lengths are 2.57 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to six Ta, five Cr, and one Cu atom. The Cu–Cu bond length is 2.64 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to six Ta, three Cr, and three Cu atoms. There are two shorter (2.65 Å) and one longer (2.66 Å) Cu–Cu bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to six Ta, three Cr, and three Cu atoms. The Cu–Cu bond length is 2.63 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Ta atoms to form CTa6 octahedra that share corners with three equivalent CrTa6Cr4Cu2 cuboctahedra, corners with six CTa6 octahedra, edges with six CrTa6CrCu5 cuboctahedra, and a faceface with one CrTa6Cr4Cu2 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–44°. In the second C site, C is bonded to six Ta atoms to form CTa6 octahedra that share corners with six CTa6 octahedra, edges with six CrTa6CrCu5 cuboctahedra, and faces with two equivalent CrTa6Cr4Cu2 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–43°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta6Cr3Fe3C2 by Materials Project

Ta6Cr3Fe3C2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 2-coordinate geometry to four Cr, two equivalent Fe, and two equivalent C atoms. There are two shorter (2.88 Å) and two longer (2.89 Å) Ta–Cr bond lengths. Both Ta–Fe bond lengths are 2.81 Å. Both Ta–C bond lengths are 2.19 Å. In the second Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent Cr, four Fe, and two equivalent C atoms. Both Ta–Cr bond lengths are 2.89 Å. There are two shorter (2.83 Å) and two longer (2.87 Å) Ta–Fe bond lengths. Both Ta–C bond lengths are 2.16 Å. In the third Ta site, Ta is bonded in a distorted bent 150 degrees geometry to three Cr, three Fe, and two C atoms. There are one shorter (2.88 Å) and two longer (2.89 Å) Ta–Cr bond lengths. There are a spread of Ta–Fe bond distances ranging from 2.81–2.90 Å. There are one shorter (2.17 Å) and one longer (2.18 Å) Ta–C bond lengths. In the fourth Ta site, Ta is bonded in a 2-coordinate geometry to two equivalent Cr, four Fe, and two equivalent C atoms. Both Ta–Cr bond lengths are 2.88 Å. There are two shorter (2.79 Å) and two longer (2.89 Å) Ta–Fe bond lengths. Both Ta–C bond lengths are 2.17 Å. In the fifth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to four Cr, two equivalent Fe, and two equivalent C atoms. There are two shorter (2.80 Å) and two longer (2.89 Å) Ta–Cr bond lengths. Both Ta–Fe bond lengths are 2.89 Å. Both Ta–C bond lengths are 2.18 Å. In the sixth Ta site, Ta is bonded in a 2-coordinate geometry to three Cr, three Fe, and two C atoms. There are a spread of Ta–Cr bond distances ranging from 2.81–2.89 Å. There are one shorter (2.78 Å) and two longer (2.89 Å) Ta–Fe bond lengths. Both Ta–C bond lengths are 2.17 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Ta, one Cr, and five Fe atoms to form distorted CrTa6CrFe5 cuboctahedra that share corners with three equivalent CrTa6Cr4Fe2 cuboctahedra, corners with three equivalent FeTa6Cr3Fe3 cuboctahedra, edges with six CTa6 octahedra, faces with four FeTa6Cr3Fe3 cuboctahedra, and faces with eight CrTa6CrFe5 cuboctahedra. The Cr–Cr bond length is 2.45 Å. There are a spread of Cr–Fe bond distances ranging from 2.42–2.45 Å. In the second Cr site, Cr is bonded to six Ta, two equivalent Cr, and four Fe atoms to form distorted CrTa6Cr2Fe4 cuboctahedra that share corners with three equivalent FeTa6Cr3Fe3 cuboctahedra, edges with six CTa6 octahedra, faces with four FeTa6Cr3Fe3 cuboctahedra, and faces with eight CrTa6CrFe5 cuboctahedra. Both Cr–Cr bond lengths are 2.45 Å. There are a spread of Cr–Fe bond distances ranging from 2.42–2.47 Å. In the third Cr site, Cr is bonded to six Ta, four Cr, and two equivalent Fe atoms to form distorted CrTa6Cr4Fe2 cuboctahedra that share corners with three equivalent FeTa6Cr3Fe3 cuboctahedra, corners with four CrTa6CrFe5 cuboctahedra, corners with three equivalent CTa6 octahedra, faces with five CrTa6CrFe5 cuboctahedra, faces with six FeTa6Cr3Fe3 cuboctahedra, and faces with three CTa6 octahedra. The corner-sharing octahedral tilt angles are 43°. The Cr–Cr bond length is 2.52 Å. Both Cr–Fe bond lengths are 2.53 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to six Ta, five Cr, and one Fe atom. The Fe–Fe bond length is 2.52 Å. In the second Fe site, Fe is bonded to six Ta, three Cr, and three Fe atoms to form distorted FeTa6Cr3Fe3 cuboctahedra that share corners with three FeTa6Cr3Fe3 cuboctahedra, corners with six CrTa6CrFe5 cuboctahedra, corners with three equivalent CTa6 octahedra, faces with three FeTa6Cr3Fe3 cuboctahedra, faces with six CrTa6CrFe5 cuboctahedra, and faces with three CTa6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are one shorter (2.46 Å) and two longer (2.47 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to six Ta, three Cr, and three Fe atoms to form distorted FeTa6Cr3Fe3 cuboctahedra that share corners with three equivalent CrTa6Cr2Fe4 cuboctahedra, corners with three FeTa6Cr3Fe3 cuboctahedra, corners with three equivalent CTa6 octahedra, faces with three FeTa6Cr3Fe3 cuboctahedra, faces with eight CrTa6CrFe5 cuboctahedra, and faces with three CTa6 octahedra. The corner-sharing octahedral tilt angles are 43°. The Fe–Fe bond length is 2.47 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Ta atoms to form CTa6 octahedra that share corners with three equivalent CrTa6Cr4Fe2 cuboctahedra, corners with three equivalent FeTa6Cr3Fe3 cuboctahedra, corners with six CTa6 octahedra, edges with six CrTa6CrFe5 cuboctahedra, a faceface with one CrTa6Cr4Fe2 cuboctahedra, and faces with three FeTa6Cr3Fe3 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. In the second C site, C is bonded to six Ta atoms to form CTa6 octahedra that share corners with three equivalent FeTa6Cr3Fe3 cuboctahedra, corners with six CTa6 octahedra, edges with six CrTa6CrFe5 cuboctahedra, faces with two equivalent CrTa6Cr4Fe2 cuboctahedra, and faces with three FeTa6Cr3Fe3 cuboctahedra. The corner-sharing octahedral tilt angles are 43°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta6Cr3Co3C2 by Materials Project

Ta6Cr3Co3C2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 2-coordinate geometry to four Cr, two equivalent Co, and two equivalent C atoms. There are two shorter (2.87 Å) and two longer (2.88 Å) Ta–Cr bond lengths. Both Ta–Co bond lengths are 2.80 Å. Both Ta–C bond lengths are 2.18 Å. In the second Ta site, Ta is bonded in a 2-coordinate geometry to two equivalent Cr, four Co, and two equivalent C atoms. Both Ta–Cr bond lengths are 2.86 Å. There are two shorter (2.82 Å) and two longer (2.86 Å) Ta–Co bond lengths. Both Ta–C bond lengths are 2.16 Å. In the third Ta site, Ta is bonded in a 2-coordinate geometry to three Cr, three Co, and two C atoms. There are one shorter (2.87 Å) and two longer (2.88 Å) Ta–Cr bond lengths. There are a spread of Ta–Co bond distances ranging from 2.80–2.89 Å. Both Ta–C bond lengths are 2.17 Å. In the fourth Ta site, Ta is bonded in a 2-coordinate geometry to two equivalent Cr, four Co, and two equivalent C atoms. Both Ta–Cr bond lengths are 2.86 Å. There are two shorter (2.79 Å) and two longer (2.89 Å) Ta–Co bond lengths. Both Ta–C bond lengths are 2.17 Å. In the fifth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to four Cr, two equivalent Co, and two equivalent C atoms. There are two shorter (2.81 Å) and two longer (2.90 Å) Ta–Cr bond lengths. Both Ta–Co bond lengths are 2.88 Å. Both Ta–C bond lengths are 2.17 Å. In the sixth Ta site, Ta is bonded in a 2-coordinate geometry to three Cr, three Co, and two C atoms. There are a spread of Ta–Cr bond distances ranging from 2.81–2.89 Å. There are one shorter (2.78 Å) and two longer (2.89 Å) Ta–Co bond lengths. Both Ta–C bond lengths are 2.17 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Ta, one Cr, and five Co atoms to form distorted CrTa6CrCo5 cuboctahedra that share corners with three equivalent CrTa6Cr4Co2 cuboctahedra, corners with three equivalent CoTa6Cr3Co3 cuboctahedra, edges with six CTa6 octahedra, faces with two equivalent CoTa6Cr3Co3 cuboctahedra, and faces with eight CrTa6CrCo5 cuboctahedra. The Cr–Cr bond length is 2.45 Å. There are a spread of Cr–Co bond distances ranging from 2.40–2.45 Å. In the second Cr site, Cr is bonded to six Ta, two equivalent Cr, and four Co atoms to form distorted CrTa6Cr2Co4 cuboctahedra that share edges with six CTa6 octahedra, faces with two equivalent CoTa6Cr3Co3 cuboctahedra, and faces with eight CrTa6CrCo5 cuboctahedra. Both Cr–Cr bond lengths are 2.45 Å. There are a spread of Cr–Co bond distances ranging from 2.40–2.47 Å. In the third Cr site, Cr is bonded to six Ta, four Cr, and two equivalent Co atoms to form distorted CrTa6Cr4Co2 cuboctahedra that share corners with three equivalent CoTa6Cr3Co3 cuboctahedra, corners with four CrTa6CrCo5 cuboctahedra, corners with three equivalent CTa6 octahedra, faces with two equivalent CoTa6Cr3Co3 cuboctahedra, faces with five CrTa6CrCo5 cuboctahedra, and faces with three CTa6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. The Cr–Cr bond length is 2.49 Å. Both Cr–Co bond lengths are 2.50 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to six Ta, five Cr, and one Co atom. The Co–Co bond length is 2.49 Å. In the second Co site, Co is bonded to six Ta, three Cr, and three Co atoms to form distorted CoTa6Cr3Co3 cuboctahedra that share a cornercorner with one CoTa6Cr3Co3 cuboctahedra, corners with six CrTa6CrCo5 cuboctahedra, corners with three equivalent CTa6 octahedra, a faceface with one CoTa6Cr3Co3 cuboctahedra, faces with six CrTa6CrCo5 cuboctahedra, and faces with three CTa6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are one shorter (2.46 Å) and two longer (2.47 Å) Co–Co bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to six Ta, three Cr, and three Co atoms. The Co–Co bond length is 2.49 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Ta atoms to form CTa6 octahedra that share corners with three equivalent CrTa6Cr4Co2 cuboctahedra, corners with three equivalent CoTa6Cr3Co3 cuboctahedra, corners with six CTa6 octahedra, edges with six CrTa6CrCo5 cuboctahedra, a faceface with one CrTa6Cr4Co2 cuboctahedra, and a faceface with one CoTa6Cr3Co3 cuboctahedra. The corner-sharing octahedra tilt angles range from 43–44°. In the second C site, C is bonded to six Ta atoms to form CTa6 octahedra that share corners with six CTa6 octahedra, edges with six CrTa6CrCo5 cuboctahedra, faces with two equivalent CrTa6Cr4Co2 cuboctahedra, and faces with two equivalent CoTa6Cr3Co3 cuboctahedra. The corner-sharing octahedra tilt angles range from 43–44°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr4P7O24 by Materials Project

Cr4P7O24 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cr+3.25+ sites. In the first Cr+3.25+ site, Cr+3.25+ 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 1.94–2.13 Å. In the second Cr+3.25+ site, Cr+3.25+ 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 1.93–2.12 Å. In the third Cr+3.25+ site, Cr+3.25+ 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 1.92–2.11 Å. In the fourth Cr+3.25+ site, Cr+3.25+ 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. There are seven inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CrO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–39°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–59°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–53°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–44°. There is three shorter (1.52 Å) and one longer (1.65 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 16–55°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–53°. There are a spread of P–O bond distances ranging from 1.50–1.67 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–55°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+3.25+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+3.25+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+3.25+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+3.25+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr+3.25+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Cr+3.25+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+3.25+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+3.25+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr+3.25+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Cr+3.25+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+3.25+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr+3.25+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+3.25+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+3.25+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr+3.25+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+3.25+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr+3.25+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+3.25+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr+3.25+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to one Cr+3.25+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr12As5C by Materials Project

Cr12CAs5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are eight inequivalent Cr sites. In the first Cr site, Cr is bonded in a 4-coordinate geometry to two equivalent C and two equivalent As atoms. Both Cr–C bond lengths are 2.16 Å. Both Cr–As bond lengths are 2.50 Å. In the second Cr site, Cr is bonded to four As atoms to form a mixture of distorted edge and corner-sharing CrAs4 tetrahedra. There are two shorter (2.36 Å) and two longer (2.47 Å) Cr–As bond lengths. In the third Cr site, Cr is bonded in a 2-coordinate geometry to two equivalent C and two As atoms. Both Cr–C bond lengths are 2.17 Å. There are one shorter (2.53 Å) and one longer (2.56 Å) Cr–As bond lengths. In the fourth Cr site, Cr is bonded to four As atoms to form a mixture of distorted edge and corner-sharing CrAs4 tetrahedra. There are a spread of Cr–As bond distances ranging from 2.37–2.42 Å. In the fifth Cr site, Cr is bonded in a 5-coordinate geometry to one C and four equivalent As atoms. The Cr–C bond length is 2.41 Å. All Cr–As bond lengths are 2.55 Å. In the sixth Cr site, Cr is bonded in a 5-coordinate geometry to five As atoms. There are one shorter (2.57 Å) and four longer (2.60 Å) Cr–As bond lengths. In the seventh Cr site, Cr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Cr–As bond distances ranging from 2.53–2.66 Å. In the eighth Cr site, Cr is bonded in a 1-coordinate geometry to one C and four As atoms. The Cr–C bond length is 2.29 Å. There are two shorter (2.58 Å) and two longer (2.62 Å) Cr–As bond lengths. C is bonded in a 9-coordinate geometry to nine Cr atoms. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to nine Cr atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Cr atoms. In the third As site, As is bonded in a 9-coordinate geometry to nine Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Laboratory Evaluation to Increase Effectiveness of Field-Scale Soil Flushing in the Hanford 100 Areas

This laboratory study was initiated to develop an improved technical understanding of the key controlling geochemical and physical processes of mobilizing residual Cr(VI) in Hanford sediments to provide increased effectiveness in soil flushing activities planned for Hanford 100 Areas. This was accomplished by (1) quantifying Cr mass, release rate, and surface phase changes as Cr is leached from different Hanford sediments; (2) maximizing Cr leaching during soil flushing by evaluating different leach solutions and leach strategies; and (3) minimizing leaching of remaining residual Cr after soil flushing ends. To quantify geochemical controls on Cr leaching from sediments, sequential liquid extractions were used to identify aqueous, adsorbed, and solid Cr surface phases (precipitates or Cr incorporated into other phases) before and after water-saturated and unsaturated leach experiments with pH 8 artificial groundwater and with other amendment solutions. Changes in the Cr release rate from sediments were also correlated to changes in Cr surface phases. During unsaturated infiltration, water advection occurs primarily through larger pores, with less movement through smaller grain layers leading to a slower release of Cr trapped in smaller pores next to smaller grains. To quantify these physical controls on Cr leaching from sediments, 10 ft high 1-D infiltration experiments were conducted at differing leach solution application rates, and Cr leaching during application and subsequent residual water flow was quantified. Qualitative 2-D experiments were also conducted to evaluate surfactant addition to increase flow in low-permeability zones. Cr-contaminated Hanford sediments from the 100-H, 100-K, 100-D, and 200 East Areas exhibited a wide variety of leach behavior from rapid release of a small amount of Cr to fast (i.e., minutes) and slow (i.e., hours or more) release of high Cr. Sediments with low labile Cr (< 0.2 µg/g) exhibited fast Cr release but less overall release, and most (>95%) leached from the sediments within a few pore volumes in water-saturated columns. With nearly no sorption of chromate, aqueous and sorbed Cr (as chromate) were released quickly from sediment within the first few pore volumes, resulting in high leach concentrations, fast initial Cr release rates, and changes in pre- and post-leach extractions. In contrast, sediments with high labile Cr (0.2 to 20 µg/g) exhibited a combination of fast and slow Cr release due to multiple Cr surface phases contributing to Cr release from the sediment at different rates with greater overall release. This resulted in elevated Cr effluent concentrations even after dozens of pore volumes were leached. In addition, the Cr release rate decreased with increasing time during leaching. A decrease in labile Cr (aqueous Cr, adsorbed Cr, pH 5 acetate dissolved precipitates) in post-leach extractions compared to pre-leach extractions showed initial aqueous and adsorbed Cr release, followed by dissolution of high-solubility precipitates such as CaCrO 4 (if present), then slow dissolution of calcite that may contain some chromate and possibly BaCrO 4 . The labile Cr in all sediments correlated well with the Cr release rate (r 2 = 0.81). Labile Cr also correlated well with the leached mass in water-saturated columns (r 2 = 0.98), and therefore can be used for prediction of potential removal with flushing applications.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗