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DOE OSTI2020

Materials Data on Li4Ti3Cr3(SnO8)2 by Materials Project

Li4Ti3Cr3(SnO8)2 is Spinel-derived structured and crystallizes in the monoclinic Cm 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 equivalent SnO6 octahedra, corners with four TiO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.97–2.08 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.80–2.01 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one CrO6 octahedra, corners with two equivalent TiO6 octahedra, corners with three equivalent SnO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Li–O bond distances ranging from 1.82–1.98 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra, corners with four CrO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are three shorter (1.99 Å) and one longer (2.06 Å) Li–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with four equivalent CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–O bond distances ranging from 1.99–2.06 Å. There are two 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 two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 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 two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 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 two equivalent TiO6 octahedra, corners with four equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one CrO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sn–O bond distances ranging from 2.05–2.18 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sn–O bond distances ranging from 2.09–2.16 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr+2.67+, and one Sn4+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Sn4+ atom to form distorted OLiTi2Sn tetrahedra that share corners with four OLiTi2Cr tetrahedra, edges with two equivalent OLiTiCrSn tetrahedra, and an edgeedge with one OLiTi2Cr trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Cr+2.67+ atom to form distorted OLiTi2Cr trigonal pyramids that share corners with four OLiCr2Sn tetrahedra and edges with three OLiTi2Sn tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Cr+2.67+ atom to form distorted OLiTi2Cr tetrahedra that share corners with six OLiTi2Sn tetrahedra and corners with three equivalent OLiTi2Cr trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Cr+2.67+ atoms to form distorted corner-sharing OLiTiCr2 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Ti4+, one Cr+2.67+, and one Sn4+ atom to form distorted OLiTiCrSn tetrahedra that share corners with four OLiTi2Sn tetrahedra, edges with two OLiTi2Sn tetrahedra, and an edgeedge with one OLiTi2Cr trigonal pyramid. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Sn4+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Cr+2.67+, and one Sn4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr+2.67+, and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Cr+2.67+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr+2.67+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Cr+2.67+, and one Sn4+ atom to form distorted OLiCr2Sn tetrahedra that share corners with two equivalent OLiTiCr2 tetrahedra and a cornercorner with one OLiTi2Cr trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti5Cr3O16 by Materials Project

Li4Ti5Cr3O16 is Spinel-derived structured and crystallizes in the monoclinic Cm 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 five CrO6 octahedra and corners with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There is three shorter (1.98 Å) and one longer (1.99 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent CrO6 octahedra, corners with four TiO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of Li–O bond distances ranging from 1.78–2.00 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with five TiO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Li–O bond distances ranging from 1.79–1.97 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CrO6 octahedra and corners with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with four equivalent CrO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–O bond distances ranging from 1.92–2.13 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, edges with three TiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–O bond distances ranging from 1.92–2.11 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent CrO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ti–O bond distances ranging from 1.92–2.13 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent TiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ti–O bond distances ranging from 1.94–2.13 Å. There are two 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 two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, edges with five TiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 1.98–2.07 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 two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, edges with three TiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Cr–O bond distances ranging from 1.98–2.07 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Cr+2.67+ atom. In the second O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Cr+2.67+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Cr+2.67+ atom to form corner-sharing OLiTi2Cr tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Cr+2.67+ atoms to form corner-sharing OLiTiCr2 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Cr+2.67+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Cr tetrahedra. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Cr+2.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Cr+2.67+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Cr+2.67+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Cr+2.67+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Cr+2.67+ atoms to form distorted corner-sharing OLiTiCr2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2(PS4)3 by Materials Project

Cr2(PS4)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Cr2(PS4)3 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Cr+4.50+ sites. In the first Cr+4.50+ site, Cr+4.50+ is bonded to six S2- atoms to form CrS6 octahedra that share an edgeedge with one CrS6 octahedra and edges with three PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.33–2.48 Å. In the second Cr+4.50+ site, Cr+4.50+ is bonded to six S2- atoms to form CrS6 octahedra that share an edgeedge with one CrS6 octahedra and edges with three PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.33–2.48 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two CrS6 octahedra. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form distorted PS4 tetrahedra that share edges with two CrS6 octahedra. There are a spread of P–S bond distances ranging from 1.93–2.13 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two CrS6 octahedra. There are a spread of P–S bond distances ranging from 1.93–2.13 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Cr+4.50+ and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Cr+4.50+ and one P5+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Cr+4.50+ and one P5+ atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to one Cr+4.50+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the sixth S2- site, S2- is bonded in an L-shaped geometry to one Cr+4.50+ and one P5+ atom. In the seventh S2- site, S2- is bonded in an L-shaped geometry to one Cr+4.50+ and one P5+ atom. In the eighth S2- site, S2- is bonded in an L-shaped geometry to one Cr+4.50+ and one P5+ atom. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to two Cr+4.50+ and one P5+ atom. In the tenth S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to two Cr+4.50+ and one P5+ atom. In the twelfth S2- site, S2- is bonded in an L-shaped geometry to one Cr+4.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Cr2Fe3O10 by Materials Project

Li4Cr2Fe3O10 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 a cornercorner with one LiO6 octahedra, corners with two CrO6 octahedra, corners with three FeO6 octahedra, edges with two FeO6 octahedra, edges with three CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Li–O bond distances ranging from 2.10–2.38 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO6 octahedra, edges with two FeO6 octahedra, edges with four CrO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Li–O bond distances ranging from 2.05–2.38 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CrO6 octahedra, corners with three FeO6 octahedra, edges with two FeO6 octahedra, edges with three CrO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Li–O bond distances ranging from 2.13–2.24 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two FeO6 octahedra, corners with three CrO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Li–O bond distances ranging from 2.04–2.43 Å. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with four FeO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Cr–O bond distances ranging from 1.85–2.15 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with four FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Cr–O bond distances ranging from 1.96–2.12 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two CrO6 octahedra, corners with two FeO6 octahedra, edges with two CrO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Fe–O bond distances ranging from 2.02–2.12 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four LiO6 octahedra, edges with three CrO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Fe–O bond distances ranging from 1.97–2.19 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four LiO6 octahedra, edges with three LiO6 octahedra, edges with three CrO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Fe–O bond distances ranging from 1.99–2.13 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Cr+3.50+, and three Fe3+ atoms to form OLiCrFe3 square pyramids that share corners with three OLi4CrFe octahedra, corners with six OLi3Cr2 square pyramids, edges with three OLi3CrFe2 octahedra, and edges with five OLiCrFe3 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. In the second O2- site, O2- is bonded to three Li1+ and two Cr+3.50+ atoms to form OLi3Cr2 square pyramids that share corners with two OLi3CrFe2 octahedra, corners with seven OLiCrFe3 square pyramids, edges with six OLi3CrFe2 octahedra, and edges with two OLi3CrFe square pyramids. The corner-sharing octahedra tilt angles range from 7–17°. In the third O2- site, O2- is bonded to one Li1+, one Cr+3.50+, and three Fe3+ atoms to form OLiCrFe3 square pyramids that share corners with three OLi3CrFe2 octahedra, corners with six OLiCrFe3 square pyramids, edges with four OLi3CrFe2 octahedra, and edges with four OLiCrFe3 square pyramids. The corner-sharing octahedra tilt angles range from 4–12°. In the fourth O2- site, O2- is bonded to three Li1+, one Cr+3.50+, and two Fe3+ atoms to form OLi3CrFe2 octahedra that share corners with two OLi4CrFe octahedra, corners with four OLi3Cr2 square pyramids, edges with six OLi4CrFe octahedra, and edges with six OLiCrFe3 square pyramids. The corner-sharing octahedra tilt angles range from 9–15°. In the fifth O2- site, O2- is bonded to three Li1+, one Cr+3.50+, and one Fe3+ atom to form OLi3CrFe square pyramids that share corners with three OLi4CrFe octahedra, corners with six OLiCrFe3 square pyramids, edges with four OLi3CrFe2 octahedra, and edges with four OLiCrFe3 square pyramids. The corner-sharing octahedra tilt angles range from 2–8°. In the sixth O2- site, O2- is bonded to four Li1+, one Cr+3.50+, and one Fe3+ atom to form OLi4CrFe octahedra that share corners with two OLi3CrFe2 octahedra, corners with four OLiCrFe3 square pyramids, edges with six OLi3CrFe2 octahedra, and edges with six OLi3Cr2 square pyramids. The corner-sharing octahedra tilt angles range from 9–10°. In the seventh O2- site, O2- is bonded to two Li1+, one Cr+3.50+, and two Fe3+ atoms to form OLi2CrFe2 square pyramids that share corners with three OLi3CrFe2 octahedra, corners with six OLi3Cr2 square pyramids, edges with three OLi4CrFe octahedra, and edges with five OLiCrFe3 square pyramids. The corner-sharing octahedra tilt angles range from 4–14°. In the eighth O2- site, O2- is bonded to one Li1+, one Cr+3.50+, and three Fe3+ atoms to form OLiCrFe3 square pyramids that share corners with two OLi4CrFe octahedra, corners with seven OLiCrFe3 square pyramids, edges with six OLi3CrFe2 octahedra, and edges with two OLiCrFe3 square pyramids. The corner-sharing octahedra tilt angles range from 4–9°. In the ninth O2- site, O2- is bonded to four Li1+ and two Cr+3.50+ atoms to form OLi4Cr2 octahedra that share corners with two OLi4CrFe octahedra, corners with four OLi3Cr2 square pyramids, edges with five OLi3CrFe2 octahedra, and edges with seven OLiCrFe3 square pyramids. The corner-sharing octahedra tilt angles range from 3–10°. In the tenth O2- site, O2- is bonded to two Li1+, one Cr+3.50+, and three Fe3+ atoms to form OLi2CrFe3 octahedra that share corners with two OLi3CrFe2 octahedra, corners with four OLiCrFe3 square pyramids, edges with five OLi3CrFe2 octahedra, and edges with seven OLiCrFe3 square pyramids. The corner-sharing octahedra tilt angles range from 3–15°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrFeCoNi by Materials Project

CrFeCoNi is beta-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded to four Fe, four Co, and four Ni atoms to form CrFe4Co4Ni4 cuboctahedra that share corners with two equivalent CrFe4Co4Ni4 cuboctahedra, corners with four equivalent FeCr4Fe2Co2Ni4 cuboctahedra, corners with twelve NiCr4Fe2Co4Ni2 cuboctahedra, edges with two equivalent NiCr4Fe2Co4Ni2 cuboctahedra, edges with four equivalent CoCr4Fe2Co2Ni4 cuboctahedra, edges with six CrFe4Co4Ni4 cuboctahedra, edges with six FeCr4Fe2Co4Ni2 cuboctahedra, faces with four FeCr4Fe2Co4Ni2 cuboctahedra, faces with four NiCr4Fe2Co4Ni2 cuboctahedra, faces with six CrFe4Co4Ni4 cuboctahedra, and faces with six CoCr4Fe4Co2Ni2 cuboctahedra. There are a spread of Cr–Fe bond distances ranging from 2.47–2.56 Å. There are two shorter (2.48 Å) and two longer (2.49 Å) Cr–Co bond lengths. There are a spread of Cr–Ni bond distances ranging from 2.51–2.53 Å. In the second Cr site, Cr is bonded to four Fe, four Co, and four Ni atoms to form CrFe4Co4Ni4 cuboctahedra that share corners with two equivalent CrFe4Co4Ni4 cuboctahedra, corners with four equivalent FeCr4Fe2Co4Ni2 cuboctahedra, corners with twelve CoCr4Fe4Co2Ni2 cuboctahedra, edges with two equivalent CoCr4Fe2Co2Ni4 cuboctahedra, edges with four equivalent NiCr4Fe2Co4Ni2 cuboctahedra, edges with six CrFe4Co4Ni4 cuboctahedra, edges with six FeCr4Fe2Co4Ni2 cuboctahedra, faces with four FeCr4Fe2Co4Ni2 cuboctahedra, faces with four CoCr4Fe4Co2Ni2 cuboctahedra, faces with six CrFe4Co4Ni4 cuboctahedra, and faces with six NiCr4Fe2Co4Ni2 cuboctahedra. There are a spread of Cr–Fe bond distances ranging from 2.48–2.58 Å. There are a spread of Cr–Co bond distances ranging from 2.48–2.56 Å. All Cr–Ni bond lengths are 2.48 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four Cr, two equivalent Fe, four Co, and two equivalent Ni atoms to form FeCr4Fe2Co4Ni2 cuboctahedra that share corners with two equivalent FeCr4Fe2Co4Ni2 cuboctahedra, corners with four equivalent CrFe4Co4Ni4 cuboctahedra, corners with twelve CoCr4Fe4Co2Ni2 cuboctahedra, edges with two equivalent FeCr4Fe2Co4Ni2 cuboctahedra, edges with two equivalent CoCr4Fe4Co2Ni2 cuboctahedra, edges with six CrFe4Co4Ni4 cuboctahedra, edges with eight NiCr4Fe2Co4Ni2 cuboctahedra, faces with four CrFe4Co4Ni4 cuboctahedra, faces with four CoCr4Fe4Co2Ni2 cuboctahedra, faces with six FeCr4Fe2Co4Ni2 cuboctahedra, and faces with six NiCr4Fe2Co4Ni2 cuboctahedra. Both Fe–Fe bond lengths are 2.50 Å. There are two shorter (2.51 Å) and two longer (2.53 Å) Fe–Co bond lengths. Both Fe–Ni bond lengths are 2.49 Å. In the second Fe site, Fe is bonded to four Cr, two equivalent Fe, two equivalent Co, and four Ni atoms to form FeCr4Fe2Co2Ni4 cuboctahedra that share corners with two equivalent FeCr4Fe2Co2Ni4 cuboctahedra, corners with four equivalent CrFe4Co4Ni4 cuboctahedra, corners with twelve NiCr4Fe2Co4Ni2 cuboctahedra, edges with two equivalent FeCr4Fe2Co2Ni4 cuboctahedra, edges with two equivalent NiCr4Fe4Co2Ni2 cuboctahedra, edges with six CrFe4Co4Ni4 cuboctahedra, edges with eight CoCr4Fe4Co2Ni2 cuboctahedra, faces with four CrFe4Co4Ni4 cuboctahedra, faces with four NiCr4Fe2Co4Ni2 cuboctahedra, faces with six FeCr4Fe2Co4Ni2 cuboctahedra, and faces with six CoCr4Fe4Co2Ni2 cuboctahedra. Both Fe–Co bond lengths are 2.47 Å. There are a spread of Fe–Ni bond distances ranging from 2.51–2.53 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to four Cr, four Fe, two equivalent Co, and two equivalent Ni atoms to form CoCr4Fe4Co2Ni2 cuboctahedra that share corners with four equivalent FeCr4Fe2Co4Ni2 cuboctahedra, corners with six CoCr4Fe4Co2Ni2 cuboctahedra, corners with eight equivalent CrFe4Co4Ni4 cuboctahedra, edges with four CoCr4Fe4Co2Ni2 cuboctahedra, edges with six FeCr4Fe2Co4Ni2 cuboctahedra, edges with eight NiCr4Fe2Co4Ni2 cuboctahedra, faces with four FeCr4Fe2Co4Ni2 cuboctahedra, faces with four CoCr4Fe4Co2Ni2 cuboctahedra, faces with six CrFe4Co4Ni4 cuboctahedra, and faces with six NiCr4Fe2Co4Ni2 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.54 Å) Co–Co bond lengths. Both Co–Ni bond lengths are 2.46 Å. In the second Co site, Co is bonded to four Cr, two equivalent Fe, two equivalent Co, and four Ni atoms to form CoCr4Fe2Co2Ni4 cuboctahedra that share corners with four equivalent CrFe4Co4Ni4 cuboctahedra, corners with six CoCr4Fe4Co2Ni2 cuboctahedra, corners with eight equivalent FeCr4Fe2Co4Ni2 cuboctahedra, edges with four equivalent FeCr4Fe2Co2Ni4 cuboctahedra, edges with four CoCr4Fe4Co2Ni2 cuboctahedra, edges with four equivalent NiCr4Fe4Co2Ni2 cuboctahedra, edges with six CrFe4Co4Ni4 cuboctahedra, faces with four CrFe4Co4Ni4 cuboctahedra, faces with four CoCr4Fe4Co2Ni2 cuboctahedra, faces with six FeCr4Fe2Co4Ni2 cuboctahedra, and faces with six NiCr4Fe2Co4Ni2 cuboctahedra. All Co–Ni bond lengths are 2.47 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four Cr, two equivalent Fe, four Co, and two equivalent Ni atoms to form NiCr4Fe2Co4Ni2 cuboctahedra that share corners with four equivalent CrFe4Co4Ni4 cuboctahedra, corners with six NiCr4Fe2Co4Ni2 cuboctahedra, corners with eight equivalent FeCr4Fe2Co2Ni4 cuboctahedra, edges with four equivalent FeCr4Fe2Co4Ni2 cuboctahedra, edges with four equivalent CoCr4Fe4Co2Ni2 cuboctahedra, edges with four NiCr4Fe2Co4Ni2 cuboctahedra, edges with six CrFe4Co4Ni4 cuboctahedra, faces with four CrFe4Co4Ni4 cuboctahedra, faces with four NiCr4Fe2Co4Ni2 cuboctahedra, faces with six FeCr4Fe2Co4Ni2 cuboctahedra, and faces with six CoCr4Fe4Co2Ni2 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.54 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four Cr, four Fe, two equivalent Co, and two equivalent Ni atoms to form distorted NiCr4Fe4Co2Ni2 cuboctahedra that share corners with four equivalent FeCr4Fe2Co2Ni4 cuboctahedra, corners with six NiCr4Fe2Co4Ni2 cuboctahedra, corners with eight equivalent CrFe4Co4Ni4 cuboctahedra, edges with four NiCr4Fe2Co4Ni2 cuboctahedra, edges with six FeCr4Fe2Co4Ni2 cuboctahedra, edges with eight CoCr4Fe4Co2Ni2 cuboctahedra, faces with four FeCr4Fe2Co4Ni2 cuboctahedra, faces with four NiCr4Fe2Co4Ni2 cuboctahedra, faces with six CrFe4Co4Ni4 cuboctahedra, and faces with six CoCr4Fe4Co2Ni2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4CrFe33C4 by Materials Project

Sm4CrFe33C4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted bent 120 degrees geometry to eight Fe and two C atoms. There are a spread of Sm–Fe bond distances ranging from 3.06–3.40 Å. Both Sm–C bond lengths are 2.54 Å. In the second Sm site, Sm is bonded in a distorted bent 120 degrees geometry to nine Fe and two C atoms. There are a spread of Sm–Fe bond distances ranging from 3.05–3.39 Å. There are one shorter (2.54 Å) and one longer (2.55 Å) Sm–C bond lengths. In the third Sm site, Sm is bonded in a distorted bent 120 degrees geometry to nine Fe and two C atoms. There are a spread of Sm–Fe bond distances ranging from 3.05–3.40 Å. There are one shorter (2.54 Å) and one longer (2.55 Å) Sm–C bond lengths. In the fourth Sm site, Sm is bonded in a distorted bent 120 degrees geometry to one Cr, eight Fe, and two C atoms. The Sm–Cr bond length is 3.20 Å. There are a spread of Sm–Fe bond distances ranging from 3.01–3.43 Å. There are one shorter (2.54 Å) and one longer (2.55 Å) Sm–C bond lengths. 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 2.31–2.75 Å. There are thirty-three inequivalent Fe sites. In the first Fe site, Fe is bonded to three Sm and nine Fe atoms to form distorted FeSm3Fe9 cuboctahedra that share corners with eleven FeSm3Fe9 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, faces with eight FeSm2Fe10 cuboctahedra, and faces with two CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.69 Å. In the second Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form distorted FeSm3CrFe8 cuboctahedra that share corners with eleven FeSm3CrFe8 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, faces with eight FeSm2CrFe9 cuboctahedra, and faces with two CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–71°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.68 Å. In the third Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.56 Å. The Fe–C bond length is 1.92 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.65 Å. The Fe–C bond length is 1.91 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.65 Å. The Fe–C bond length is 1.92 Å. In the sixth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.56 Å. The Fe–C bond length is 1.92 Å. In the seventh Fe site, Fe is bonded to three Sm and nine Fe atoms to form distorted FeSm3Fe9 cuboctahedra that share corners with eleven FeSm3Fe9 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, faces with eight FeSm2CrFe9 cuboctahedra, and faces with two CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.69 Å. In the eighth Fe site, Fe is bonded to three Sm and nine Fe atoms to form distorted FeSm3Fe9 cuboctahedra that share corners with eleven FeSm3Fe9 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, faces with eight FeSm2Fe10 cuboctahedra, and faces with two CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 62–69°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.68 Å. In the ninth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.64 Å. The Fe–C bond length is 1.91 Å. In the tenth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.56 Å. The Fe–C bond length is 1.92 Å. In the eleventh Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.56 Å. The Fe–C bond length is 1.91 Å. In the twelfth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.65 Å. The Fe–C bond length is 1.92 Å. In the thirteenth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.46 Å. The Fe–C bond length is 1.85 Å. In the fourteenth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.74 Å. The Fe–C bond length is 1.86 Å. In the fifteenth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.75 Å. The Fe–C bond length is 1.86 Å. In the sixteenth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.49 Å. The Fe–C bond length is 1.86 Å. In the seventeenth Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with eight FeSm3Fe9 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2Fe10 cuboctahedra, edges with two CSm2Fe4 octahedra, and faces with nine FeSm2CrFe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.68 Å. In the eighteenth Fe site, Fe is bonded to two Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2Fe10 cuboctahedra, edges with two CSm2Fe4 octahedra, and faces with nine FeSm2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.74 Å. In the nineteenth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. There are one shorter (2.43 Å) and one longer (2.45 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.85 Å. In the twentieth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.75 Å. The Fe–C bond length is 1.86 Å. In the twenty-first Fe site, Fe is bonded to two Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2Fe10 cuboctahedra, edges with two CSm2Fe4 octahedra, and faces with nine FeSm2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.72 Å. In the twenty-second Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with eight FeSm3CrFe8 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2Fe10 cuboctahedra, edges with two CSm2Fe4 octahedra, and faces with nine FeSm2CrFe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.72 Å. In the twenty-third Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.75 Å. The Fe–C bond length is 1.86 Å. In the twenty-fourth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. There are one shorter (2.43 Å) and one longer (2.45 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.85 Å. In the twenty-fifth Fe site, Fe is bonded to two Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with four FeSm3Fe9 cuboctahedra, faces with eight FeSm2Fe10 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are one shorter (2.65 Å) and one longer (2.66 Å) Fe–Fe bond lengths. In the twenty-sixth Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with four FeSm3CrFe8 cuboctahedra, faces with eight FeSm2Fe10 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. The Fe–Fe bond length is 2.67 Å. In the twenty-seventh Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with eight FeSm2CrFe9 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with four FeSm3Fe9 cuboctahedra, faces with eight FeSm2CrFe9 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. The Fe–Fe bond length is 2.68 Å. In the twenty-eighth Fe site, Fe is bonded to two Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with four FeSm3CrFe8 cuboctahedra, faces with eight FeSm2Fe10 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are one shorter (2.64 Å) and one longer (2.65 Å) Fe–Fe bond lengths. In the twenty-ninth Fe site, Fe is bonded to two Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with fourteen FeSm3Fe9 cuboctahedra, edges with two FeSm3Fe9 cuboctahedra, faces with ten FeSm2Fe10 cuboctahedra, and faces with four CSm2Fe4 octahedra. Both Fe–Fe bond lengths are 2.65 Å. In the thirtieth Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with fourteen FeSm3Fe9 cuboctahedra, edges with two FeSm3Fe9 cuboctahedra, faces with ten FeSm3CrFe8 cuboctahedra, and faces with four CSm2Fe4 octahedra. The Fe–Fe bond length is 2.69 Å. In the thirty-first Fe site, Fe is bonded in a distorted single-bond geometry to one Cr and six Fe atoms. In the thirty-second Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. The Fe–Fe bond length is 2.38 Å. In the thirty-third Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are four inequivalent C sites. In the first C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm3CrFe8 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with two FeSm2Fe10 cuboctahedra, and faces with six FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. In the second C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm3Fe9 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with two FeSm2CrFe9 cuboctahedra, and faces with six FeSm2CrFe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 63–64°. In the third C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm2Fe10 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with two FeSm2Fe10 cuboctahedra, and faces with six FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. In the fourth C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm2Fe10 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with two FeSm2CrFe9 cuboctahedr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlV2Cr3S8 by Materials Project

V2Cr3TlS8 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six S2- atoms to form VS6 octahedra that share corners with four CrS6 octahedra, edges with two equivalent CrS6 octahedra, edges with four VS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of V–S bond distances ranging from 2.33–2.58 Å. In the second V+3.50+ site, V+3.50+ is bonded to six S2- atoms to form VS6 octahedra that share corners with four CrS6 octahedra, edges with two equivalent CrS6 octahedra, and edges with four VS6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of V–S bond distances ranging from 2.33–2.45 Å. There are three inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent CrS6 octahedra, corners with four VS6 octahedra, edges with four CrS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Cr–S bond distances ranging from 2.36–2.49 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent CrS6 octahedra, corners with four VS6 octahedra, edges with four CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Cr–S bond distances ranging from 2.35–2.52 Å. In the third Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four CrS6 octahedra, edges with two equivalent CrS6 octahedra, edges with four VS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Cr–S bond distances ranging from 2.34–2.52 Å. Tl1+ is bonded in a 12-coordinate geometry to ten S2- atoms. There are a spread of Tl–S bond distances ranging from 3.36–3.57 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one V+3.50+, two equivalent Cr+2.67+, and two equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.50+ and two equivalent Tl1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent V+3.50+ and three Cr+2.67+ atoms. In the fourth S2- site, S2- is bonded to one V+3.50+ and four Cr+2.67+ atoms to form distorted edge-sharing SVCr4 trigonal bipyramids. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Cr+2.67+ and two equivalent Tl1+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Cr+2.67+ and two equivalent Tl1+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three V+3.50+, one Cr+2.67+, and one Tl1+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent V+3.50+, two Cr+2.67+, and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlCrGe by Materials Project

CrAlGe is Titanium Disilicide-derived structured and crystallizes in the orthorhombic F222 space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 10-coordinate geometry to six Al and four equivalent Ge atoms. There are two shorter (2.69 Å) and four longer (2.77 Å) Cr–Al bond lengths. All Cr–Ge bond lengths are 2.55 Å. In the second Cr site, Cr is bonded in a distorted q6 geometry to four Al and six Ge atoms. All Cr–Al bond lengths are 2.54 Å. There are two shorter (2.72 Å) and four longer (2.76 Å) Cr–Ge bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to five Cr, three Al, and two Ge atoms. There are two shorter (2.70 Å) and one longer (2.83 Å) Al–Al bond lengths. Both Al–Ge bond lengths are 2.57 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to five Cr, three Al, and two equivalent Ge atoms. There are two shorter (2.70 Å) and one longer (2.83 Å) Al–Al bond lengths. Both Al–Ge bond lengths are 2.57 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to five Cr, three equivalent Al, and two equivalent Ge atoms. Both Al–Ge bond lengths are 2.57 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to five Cr, two Al, and three Ge atoms. There are two shorter (2.73 Å) and one longer (2.78 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 10-coordinate geometry to five Cr, two Al, and three Ge atoms. Both Ge–Cr bond lengths are 2.55 Å. Both Ge–Al bond lengths are 2.57 Å. Both Ge–Ge bond lengths are 2.73 Å. In the third Ge site, Ge is bonded in a 10-coordinate geometry to five Cr, two Al, and three Ge atoms. There are a spread of Ge–Cr bond distances ranging from 2.55–2.76 Å. The Ge–Al bond length is 2.57 Å. The Ge–Ge bond length is 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiAl2Cr3C2 by Materials Project

TiCr3Al2C2 is H-Phase-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ti–Al bond lengths are 2.84 Å. All Ti–C bond lengths are 2.08 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Cr–Al bond lengths are 2.70 Å. All Cr–C bond lengths are 1.96 Å. In the second Cr site, Cr is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Cr–Al bond lengths are 2.67 Å. All Cr–C bond lengths are 1.98 Å. In the third Cr site, Cr is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Cr–Al bond lengths are 2.64 Å. All Cr–C bond lengths are 1.97 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Cr and six equivalent Al atoms to form AlAl6Cr6 cuboctahedra that share corners with six equivalent AlAl6Cr6 cuboctahedra, corners with six CTi3Cr3 octahedra, edges with six equivalent AlAl6Cr6 cuboctahedra, edges with six CTi3Cr3 octahedra, and faces with six equivalent AlAl6Cr6 cuboctahedra. The corner-sharing octahedra tilt angles range from 19–20°. All Al–Al bond lengths are 2.90 Å. In the second Al site, Al is bonded to three equivalent Ti, three equivalent Cr, and six equivalent Al atoms to form AlTi3Al6Cr3 cuboctahedra that share corners with six equivalent AlTi3Al6Cr3 cuboctahedra, corners with six CTi3Cr3 octahedra, edges with six equivalent AlTi3Al6Cr3 cuboctahedra, edges with six CTi3Cr3 octahedra, and faces with six equivalent AlTi3Al6Cr3 cuboctahedra. The corner-sharing octahedra tilt angles range from 18–19°. All Al–Al bond lengths are 2.90 Å. There are two inequivalent C sites. In the first C site, C is bonded to three equivalent Ti and three equivalent Cr atoms to form CTi3Cr3 octahedra that share corners with six AlAl6Cr6 cuboctahedra, edges with six AlAl6Cr6 cuboctahedra, and edges with six equivalent CTi3Cr3 octahedra. In the second C site, C is bonded to six Cr atoms to form CCr6 octahedra that share corners with six AlAl6Cr6 cuboctahedra, edges with six AlAl6Cr6 cuboctahedra, and edges with six equivalent CCr6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2(PO3)5 by Materials Project

Cr2(PO3)5 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Cr+2.50+ sites. In the first Cr+2.50+ site, Cr+2.50+ is bonded to five O2- atoms to form CrO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.13 Å. In the second Cr+2.50+ site, Cr+2.50+ is bonded to five O2- atoms to form CrO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.03–2.13 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CrO5 square pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CrO5 square pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CrO5 square pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO5 square pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO5 square pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+2.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr+2.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cr+2.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+2.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+2.50+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+2.50+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+2.50+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr+2.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr9FeB6 by Materials Project

Cr9FeB6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 5-coordinate geometry to one Fe and five B atoms. The Cr–Fe bond length is 2.50 Å. There are a spread of Cr–B bond distances ranging from 2.16–2.26 Å. In the second Cr site, Cr is bonded in a 4-coordinate geometry to six B atoms. There are four shorter (2.17 Å) and two longer (2.50 Å) Cr–B bond lengths. Fe is bonded in a distorted square co-planar geometry to eight equivalent Cr and six B atoms. There are four shorter (2.12 Å) and two longer (2.52 Å) Fe–B bond lengths. There are five inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to seven Cr, one Fe, and one B atom. The B–B bond length is 1.82 Å. In the second B site, B is bonded in a 9-coordinate geometry to seven Cr, one Fe, and one B atom. There are a spread of B–Cr bond distances ranging from 2.16–2.19 Å. The B–B bond length is 1.82 Å. In the third B site, B is bonded in a 10-coordinate geometry to nine Cr and one Fe atom. In the fourth B site, B is bonded in a 9-coordinate geometry to seven Cr, one Fe, and one B atom. The B–Cr bond length is 2.17 Å. The B–Fe bond length is 2.12 Å. The B–B bond length is 1.82 Å. In the fifth B site, B is bonded in a 10-coordinate geometry to nine Cr and one Fe atom. There are four shorter (2.23 Å) and four longer (2.26 Å) B–Cr bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrXeF10 by Materials Project

XeF5CrF5 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of sixteen XeF5 clusters and four CrF5 ribbons oriented in the (1, 0, 0) direction. In each XeF5 cluster, Xe is bonded in a 5-coordinate geometry to five F atoms. There is three shorter (1.98 Å) and two longer (1.99 Å) Xe–F bond length. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In each CrF5 ribbon, there are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six F atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of Cr–F bond distances ranging from 1.76–1.97 Å. In the second Cr site, Cr is bonded to six F atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of Cr–F bond distances ranging from 1.76–1.98 Å. There are ten inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cr atom. In the second F site, F is bonded in a single-bond geometry to one Cr atom. In the third F site, F is bonded in a bent 150 degrees geometry to two Cr atoms. In the fourth F site, F is bonded in a single-bond geometry to one Cr atom. In the fifth F site, F is bonded in a single-bond geometry to one Cr atom. In the sixth F site, F is bonded in a bent 150 degrees geometry to two Cr atoms. In the seventh F site, F is bonded in a single-bond geometry to one Cr atom. In the eighth F site, F is bonded in a single-bond geometry to one Cr atom. In the ninth F site, F is bonded in a single-bond geometry to one Cr atom. In the tenth F site, F is bonded in a single-bond geometry to one Cr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Chromium Tolerant, Highly Active and Stable Electrocatalytic Internal Surface Coating for Cathode of Commercial SOFCs (Final Report)

This project is aimed to develop a chromium (Cr) tolerant, highly active, and stable coating layer on the internal surfaces of the porous composite cathode from commercially available SOFCs. Such coating layer was developed using the additive manufacturing process of Atomic Layer Deposition (ALD) and has been applied on the cathode consisting of either an electronic conductor of LaxSr 1-x MnyO 3-δ (LSM) or mixed ionic and electronic conducting La x Sr 1-x Co y Fe 1-y O 3-δ (LSCF). PI's work has demonstrated that the internal surface of cathode from the commercial cells, can be further tailored using ALD coating to dramatically enhance the cell performance. For instance, ALD layer consisting heterostructured nano composite of nano-Pt and nano-(Mn 0.8 Co 0.2 ) 3 O 4 oxide on the internal surface of porous LSM/YSZ cathode from SOFCs, has resulted in the large reduction of the cell polarizations resistance by up to 53%, and enormous increase of power density over 370%. For the cells with LSCF/Sm 2 O 3 doped CeO 2 (SDC) cathode, the conformal layer of nano-composite consisting of superjacent CoOx and subjacent minimum amount of Pt nano-grains has resulted in the power density enhancement by 126% for the large scale industry tubular cells at 750°C, and both the performance enhancement and nanostructure of the ALD layer are stable over ~ 2000 h continuous operation performed at industry test station. In the meanwhile, those ALD coating layer developed by PI's work is also inherently Cr-tolerant, and could act as physical barrier for preventing Cr diffusion into the cathode backbone, so as to mitigate the Cr poisoning effect on the cathode. In this project, the impact of Cr on the performance of those ALD coated commercial cells has been evaluated. Based on evolution of the cell performance, the ALD coating layer chemistry and ALD coating layer thickness has been optimized to maximize the overall Cr tolerance, cell power density and cell longevity. Different ALD coating has been applied onto the internal surface of LSM/YSZ and LSCF/SDC backbone respectively. The architecture/scaffold structures on the internal surface of different cathode, designed by this project, was catalogued and analyzed using High Resolution Transmission Electron Microscopy (HRTEM), and cell power/durability performance are assured via comprehensive electrochemical performance testing in the industry operation relevant conditions. The impact of the electrochemical operation current density, the water humidity, the cell operation temperature, and cell operation duration on the Cr tolerance of ALD coated cells has been systematically investigated. There is completely different nanostructure degradation mechanisms between LSM and LSCF cells induced by Cr contamination. For the LSCF/SDC baseline cell, With the Cr source, there is no apparent Sr surface segregation phase even for the baseline cell operated for 3000 h at 750 °C. With the Cr source, there is significant amorphous (SrCr)Ox phase accumulated in the original pore region. For the commercial baseline cells, Cr contaminants on the LSM electrode severely impacted the entire cell's electrochemical performance and nanostructure degradation. Those degradations include (1). Peak power density loss of 64 % after 109 h of operation. The dramatic increase in Rp (2). They are cracking at LSM/SSZ interface, LSM grains. SSZ remains intact but with (CrMn)Ox. By contrast, ALD coating (MnCo)Ox/Pt dramatically improves the Cr resistance, as follows (1). ALD-coated cell with a power density is 280-380 % of the baseline cell, depending on the ALD layer thickness. (2). For a cell with a 20 nm thick ALD layer, there is a large performance enhancement (> 200 % power density) induced by ALD coating of Cr-tolerant Mn 0.8 Co 0.2 Ox. (3). For a cell with a 20 nm thick ALD layer, after 168 h at 750 °C power density of the ALD-coated cell is ~ 600% of that baseline cell upon operation with Cr contamination for 109 h. The ALD coating on the internal surface of cathode developed by this project integrated multi-functions. Those multi-functions include (1). Dramatically improving the cell power density for the commercial cells; (2). Dramatically improving contamination resistance of the cathode, for being an excellent protection coating layer sealing off Cr contamination. (3). Dramatically increasing the cell longevity by potentially preventing the microstructure evolution and grain coarsening of the cathode. Overall, this project will provide a simple solution to simultaneously enhance power density and increase the reliability, robustness, and endurance of commercial SOFCs, over the entire operating temperature range of 650-800 °C. For the inherently functional SOFC, the ALD coating of LSM based cathode mitigate the Cr-contamination. Power density of ALD-coated cell is ~ 600% of that baseline cell upon operation with Cr contamination. In addition to SOFCs, the novel on-demand design approach and creation of multifunctional heterogeneous architecture on the electrode surface presented in this work opens further research for their application in other types of fuel cells, batteries, and sensors for which electrochemical reactions on the surface are similarly critical.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Inhibition of Chromium(III) Oxidation through Manganese(IV) Oxide Passivation and Iron(II) Abiotic Reduction

Manganese (Mn) oxides are strong oxidants that are ubiquitous in soils and can oxidize redox-active metals, including chromium (Cr). In soil environments, trivalent chromium (Cr(III)) is a benign, immobile micronutrient, whereas the hexavalent Cr(VI) form is present as a highly mobile, toxic chromate oxyanion. Although many studies have characterized the capacity of Mn(III/IV) oxides to oxidize Cr(III) to toxic Cr(VI), the oxidative capacity of Mn oxides in the presence of potentially passivating soil constituents, specifically reduced soluble iron (Fe(II) aq ), remains unresolved. We hypothesized that chemical processes at redox interfaces, such as diffusion-limited environments within soil aggregates, can lead to decreased Cr(VI) production from Mn oxide-driven oxidation due to passivation by Fe(II) aq . A multichamber diffusion-limited reactor was used to simulate transport at soil redox interfaces and investigate the capacity of poorly crystalline and crystalline Mn oxides to oxidize solid Cr(III) minerals to Cr(VI) in the presence of Fe(II) aq . As predicted, Cr(VI) was produced through the Mn oxide-catalyzed oxidation of Cr(III) at a rate controlled by the solubility of Cr(OH) 3 . However, in the presence of Fe(II) aq , the concentration of aqueous Cr(VI) decreased as a function of the Fe(II) aq concentration, where high concentrations of Fe(II) aq completely inhibited Cr(VI) production, likely through both the passivation of the Mn oxide and the direct reduction of Cr(VI) by Fe(II). At both low (14 μM) and high (100 μM) Fe(II) aq concentrations, the iron oxide minerals hematite (Fe 2 O 3 ) and goethite (α-FeOOH) were associated with the Mn oxides, which can cause surface passivation, a likely role that decreases Cr(III) oxidation. Additionally, the Cr(III) oxidation rate decreased with increasing crystallinity of the Mn oxides whether or not Fe(II) was present.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on BaCr10O15 by Materials Project

BaCr10O15 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with sixteen CrO6 octahedra, edges with six CrO6 octahedra, and faces with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–50°. There are a spread of Ba–O bond distances ranging from 2.76–3.17 Å. There are three inequivalent Cr+2.80+ sites. In the first Cr+2.80+ site, Cr+2.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with five CrO6 octahedra, edges with five CrO6 octahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–51°. There are a spread of Cr–O bond distances ranging from 2.01–2.06 Å. In the second Cr+2.80+ site, Cr+2.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with five CrO6 octahedra, an edgeedge with one BaO12 cuboctahedra, and edges with seven CrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. There are a spread of Cr–O bond distances ranging from 1.97–2.22 Å. In the third Cr+2.80+ site, Cr+2.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with seven CrO6 octahedra, an edgeedge with one BaO12 cuboctahedra, edges with six CrO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–56°. There are a spread of Cr–O bond distances ranging from 2.06–2.31 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Cr+2.80+ atoms. In the second O2- site, O2- is bonded to six Cr+2.80+ atoms to form edge-sharing OCr6 octahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Cr+2.80+ atoms. In the fourth O2- site, O2- is bonded to one Ba2+ and four Cr+2.80+ atoms to form distorted OBaCr4 trigonal pyramids that share corners with two equivalent OBaCr4 trigonal pyramids, an edgeedge with one OCr6 octahedra, and edges with two equivalent OBaCr4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Cr+2.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Cr+2.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCr10O15 by Materials Project

SrCr10O15 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with sixteen CrO6 octahedra, edges with six CrO6 octahedra, and faces with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–50°. There are a spread of Sr–O bond distances ranging from 2.64–3.17 Å. There are three inequivalent Cr+2.80+ sites. In the first Cr+2.80+ site, Cr+2.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with seven CrO6 octahedra, an edgeedge with one SrO12 cuboctahedra, edges with six CrO6 octahedra, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–58°. There are a spread of Cr–O bond distances ranging from 2.06–2.32 Å. In the second Cr+2.80+ site, Cr+2.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SrO12 cuboctahedra, corners with five CrO6 octahedra, an edgeedge with one SrO12 cuboctahedra, and edges with seven CrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. There are a spread of Cr–O bond distances ranging from 1.98–2.21 Å. In the third Cr+2.80+ site, Cr+2.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SrO12 cuboctahedra, corners with five CrO6 octahedra, edges with five CrO6 octahedra, a faceface with one SrO12 cuboctahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–51°. There are a spread of Cr–O bond distances ranging from 2.00–2.06 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and four Cr+2.80+ atoms. In the second O2- site, O2- is bonded to six Cr+2.80+ atoms to form OCr6 octahedra that share corners with two equivalent OSrCr3 tetrahedra, edges with two equivalent OSrCr3 tetrahedra, edges with two equivalent OSrCr4 trigonal bipyramids, and edges with four equivalent OSrCr4 trigonal pyramids. In the third O2- site, O2- is bonded to one Sr2+ and four Cr+2.80+ atoms to form distorted OSrCr4 trigonal bipyramids that share corners with four equivalent OSrCr3 tetrahedra, a cornercorner with one OSrCr4 trigonal bipyramid, corners with two equivalent OSrCr4 trigonal pyramids, an edgeedge with one OCr6 octahedra, and edges with four equivalent OSrCr4 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Sr2+ and three Cr+2.80+ atoms to form distorted OSrCr3 tetrahedra that share a cornercorner with one OCr6 octahedra, a cornercorner with one OSrCr3 tetrahedra, corners with four equivalent OSrCr4 trigonal bipyramids, corners with four equivalent OSrCr4 trigonal pyramids, an edgeedge with one OCr6 octahedra, and edges with two equivalent OSrCr4 trigonal pyramids. The corner-sharing octahedral tilt angles are 7°. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Cr+2.80+ atoms. In the sixth O2- site, O2- is bonded to one Sr2+ and four Cr+2.80+ atoms to form distorted OSrCr4 trigonal pyramids that share corners with two equivalent OSrCr3 tetrahedra, a cornercorner with one OSrCr4 trigonal bipyramid, corners with two equivalent OSrCr4 trigonal pyramids, an edgeedge with one OCr6 octahedra, an edgeedge with one OSrCr3 tetrahedra, edges with two equivalent OSrCr4 trigonal bipyramids, and edges with two equivalent OSrCr4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr12P7 by Materials Project

Cr12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are four inequivalent Cr sites. In the first Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.33–2.37 Å. In the second Cr site, Cr is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Cr–P bond distances ranging from 2.26–2.42 Å. In the third Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.33–2.49 Å. In the fourth Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.40–2.54 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Cr atoms. In the second P site, P is bonded in a 8-coordinate geometry to eight Cr atoms. In the third P site, P is bonded in a 8-coordinate geometry to eight Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr21(MoC3)2 by Materials Project

Cr21(MoC3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mo is bonded in a distorted tetrahedral geometry to four equivalent Cr atoms. All Mo–Cr bond lengths are 2.47 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a cuboctahedral geometry to twelve equivalent Cr atoms. All Cr–Cr bond lengths are 2.54 Å. In the second Cr site, Cr is bonded to one Mo and three equivalent C atoms to form a mixture of distorted edge and corner-sharing CrMoC3 tetrahedra. All Cr–C bond lengths are 2.09 Å. In the third Cr site, Cr is bonded in a bent 150 degrees geometry to one Cr and two equivalent C atoms. Both Cr–C bond lengths are 2.13 Å. C is bonded in a 8-coordinate geometry to eight Cr atoms.

36 MATERIALS SCIENCE↗