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Materials Data on ZnCr2O4 by Materials Project

ZnCr2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four CrO4 tetrahedra, edges with three CrO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.04 Å. In the second Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six CrO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Cr–O bond distances ranging from 1.91–2.00 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent CrO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four ZnO6 octahedra. There are one shorter (2.03 Å) and five longer (2.04 Å) Cr–O bond lengths. In the fifth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six CrO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Cr–O bond distances ranging from 1.90–2.00 Å. In the sixth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five CrO4 tetrahedra, edges with three CrO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.05 Å. In the seventh Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six CrO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Cr–O bond distances ranging from 1.90–2.00 Å. In the eighth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six CrO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Cr–O bond distances ranging from 1.91–2.02 Å. In the ninth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Cr–O bond distances ranging from 1.92–2.05 Å. There are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Zn–O bond distances ranging from 1.98–2.05 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six CrO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.12–2.14 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four CrO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.16 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six CrO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.12–2.14 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six CrO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four equivalent CrO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.11–2.14 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five CrO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.03–2.18 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cr3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cr3+ and two Zn2+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cr3+ and two Zn2+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cr3+ and two Zn2+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cr3+ and two Zn2+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr3+ and two Zn2+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ca(CrS2)4 by Materials Project

Ca(CrS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S2- atoms to form distorted CaS6 octahedra that share corners with six equivalent CrS6 octahedra and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Ca–S bond lengths are 2.82 Å. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six S2- atoms to form CrS6 octahedra that share edges with two equivalent CaS6 octahedra and edges with six CrS6 octahedra. There are two shorter (2.38 Å) and four longer (2.40 Å) Cr–S bond lengths. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent CaS6 octahedra and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Cr–S bond lengths are 2.37 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Cr+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Cr+3.50+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ca(CrS2)4 by Materials Project

Ca(CrS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S2- atoms to form CaS6 octahedra that share corners with six equivalent CrS6 octahedra and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Ca–S bond lengths are 2.69 Å. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent CaS6 octahedra and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Cr–S bond lengths are 2.36 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six S2- atoms to form CrS6 octahedra that share edges with two equivalent CaS6 octahedra and edges with six CrS6 octahedra. There are two shorter (2.41 Å) and four longer (2.42 Å) Cr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Cr+3.50+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Cr+3.50+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cr2InS4 by Materials Project

Cr2InS4 is Spinel-like structured and crystallizes in the orthorhombic Imma 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 four S2- atoms to form CrS4 tetrahedra that share corners with six equivalent CrS6 octahedra and corners with six equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are two shorter (2.36 Å) and two longer (2.40 Å) Cr–S bond lengths. In the second Cr+2.50+ site, Cr+2.50+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent CrS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with four equivalent InS6 octahedra. There are two shorter (2.44 Å) and four longer (2.47 Å) Cr–S bond lengths. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six equivalent CrS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent CrS6 octahedra. There are four shorter (2.61 Å) and two longer (2.64 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Cr+2.50+ and one In3+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cr+2.50+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3Te5 by Materials Project

Cr3Te5 is MAX Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Cr+3.33+ sites. In the first Cr+3.33+ site, Cr+3.33+ is bonded to six equivalent Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Cr–Te bond lengths are 2.80 Å. In the second Cr+3.33+ site, Cr+3.33+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with six equivalent TeTe12 cuboctahedra, corners with six equivalent CrTe6 octahedra, edges with six equivalent CrTe6 octahedra, a faceface with one TeTe12 cuboctahedra, and a faceface with one CrTe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.72 Å) and three longer (2.82 Å) Cr–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Cr+3.33+ and three equivalent Te2- atoms. All Te–Te bond lengths are 3.57 Å. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+3.33+ atoms. In the third Te2- site, Te2- is bonded to twelve Te2- atoms to form TeTe12 cuboctahedra that share corners with six equivalent TeTe12 cuboctahedra, corners with twelve equivalent CrTe6 octahedra, edges with six equivalent TeTe12 cuboctahedra, faces with six equivalent TeTe12 cuboctahedra, and faces with two equivalent CrTe6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Te–Te bond lengths are 3.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg6Cr by Materials Project

Mg6CeCr crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Ce, and two equivalent Cr atoms to form MgCe2Mg8Cr2 cuboctahedra that share corners with four equivalent CeMg10Cr2 cuboctahedra, corners with four equivalent CrCe2Mg10 cuboctahedra, corners with ten equivalent MgCe2Mg8Cr2 cuboctahedra, edges with two equivalent CeMg10Cr2 cuboctahedra, edges with two equivalent CrCe2Mg10 cuboctahedra, edges with fourteen MgCe2Mg8Cr2 cuboctahedra, faces with two equivalent CeMg10Cr2 cuboctahedra, faces with two equivalent CrCe2Mg10 cuboctahedra, and faces with sixteen MgCe2Mg8Cr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.22 Å. There are one shorter (3.30 Å) and one longer (3.31 Å) Mg–Ce bond lengths. There are one shorter (3.24 Å) and one longer (3.37 Å) Mg–Cr bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent Ce, and two equivalent Cr atoms to form distorted MgCe2Mg8Cr2 cuboctahedra that share corners with eighteen MgCe2Mg8Cr2 cuboctahedra, edges with four equivalent CeMg10Cr2 cuboctahedra, edges with four equivalent CrCe2Mg10 cuboctahedra, edges with ten MgCe2Mg8Cr2 cuboctahedra, faces with two equivalent CeMg10Cr2 cuboctahedra, faces with two equivalent CrCe2Mg10 cuboctahedra, and faces with sixteen MgCe2Mg8Cr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.99–3.41 Å. Both Mg–Ce bond lengths are 3.22 Å. Both Mg–Cr bond lengths are 3.13 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with eighteen MgCe2Mg8Cr2 cuboctahedra, edges with four equivalent CeMg10Cr2 cuboctahedra, edges with fourteen MgCe2Mg8Cr2 cuboctahedra, faces with two equivalent CeMg10Cr2 cuboctahedra, faces with six equivalent CrCe2Mg10 cuboctahedra, and faces with twelve MgCe2Mg8Cr2 cuboctahedra. Both Mg–Mg bond lengths are 3.14 Å. Both Mg–Ce bond lengths are 3.25 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Cr atoms to form distorted MgMg10Cr2 cuboctahedra that share corners with eighteen MgCe2Mg8Cr2 cuboctahedra, edges with four equivalent CrCe2Mg10 cuboctahedra, edges with fourteen MgCe2Mg8Cr2 cuboctahedra, faces with two equivalent CrCe2Mg10 cuboctahedra, faces with six equivalent CeMg10Cr2 cuboctahedra, and faces with twelve MgCe2Mg8Cr2 cuboctahedra. Both Mg–Cr bond lengths are 3.21 Å. Ce is bonded to ten Mg and two equivalent Cr atoms to form CeMg10Cr2 cuboctahedra that share corners with four equivalent CrCe2Mg10 cuboctahedra, corners with six equivalent CeMg10Cr2 cuboctahedra, corners with eight equivalent MgCe2Mg8Cr2 cuboctahedra, edges with two equivalent CrCe2Mg10 cuboctahedra, edges with sixteen MgCe2Mg8Cr2 cuboctahedra, faces with two equivalent CeMg10Cr2 cuboctahedra, faces with two equivalent CrCe2Mg10 cuboctahedra, and faces with sixteen MgCe2Mg8Cr2 cuboctahedra. Both Ce–Cr bond lengths are 3.14 Å. Cr is bonded to ten Mg and two equivalent Ce atoms to form CrCe2Mg10 cuboctahedra that share corners with four equivalent CeMg10Cr2 cuboctahedra, corners with six equivalent CrCe2Mg10 cuboctahedra, corners with eight equivalent MgCe2Mg8Cr2 cuboctahedra, edges with two equivalent CeMg10Cr2 cuboctahedra, edges with sixteen MgCe2Mg8Cr2 cuboctahedra, faces with two equivalent CeMg10Cr2 cuboctahedra, faces with two equivalent CrCe2Mg10 cuboctahedra, and faces with sixteen MgCe2Mg8Cr2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3(W10C3)2 by Materials Project

Cr3(W10C3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded in a 3-coordinate geometry to one Cr and two equivalent C atoms. The W–Cr bond length is 2.75 Å. Both W–C bond lengths are 2.33 Å. In the second W site, W is bonded to one Cr and three equivalent C atoms to form a mixture of edge and corner-sharing WCrC3 tetrahedra. The W–Cr bond length is 2.63 Å. All W–C bond lengths are 2.29 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a cuboctahedral geometry to twelve equivalent W atoms. In the second Cr site, Cr is bonded in a distorted tetrahedral geometry to four equivalent W atoms. C is bonded in a 8-coordinate geometry to eight W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCr2O4 by Materials Project

LiCr2O4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CrO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are four shorter (2.16 Å) and two longer (2.21 Å) Li–O bond lengths. 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 edges with four equivalent LiO6 octahedra and edges with six CrO6 octahedra. There is two shorter (1.94 Å) and four longer (1.95 Å) Cr–O bond length. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are four shorter (2.02 Å) and two longer (2.04 Å) Cr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Cr+3.50+ atoms to form a mixture of edge and corner-sharing OLi2Cr3 square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Cr+3.50+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cr3Te4 by Materials Project

Cr3Te4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are two shorter (2.78 Å) and four longer (2.81 Å) Cr–Te bond lengths. In the second Cr+2.67+ site, Cr+2.67+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–Te bond distances ranging from 2.72–2.85 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to five Cr+2.67+ atoms. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Cr+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCrFe11 by Materials Project

YCrFe11 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to one Cr and nineteen Fe atoms. The Y–Cr bond length is 3.17 Å. There are a spread of Y–Fe bond distances ranging from 3.00–3.23 Å. Cr is bonded in a 1-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Cr–Fe bond distances ranging from 2.28–2.86 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, one Cr, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.72 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, two equivalent Cr, and eight Fe atoms. There are four shorter (2.40 Å) and two longer (2.60 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeY2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.61 Å. In the fourth Fe site, Fe is bonded to two equivalent Y, one Cr, and nine Fe atoms to form distorted FeY2CrFe9 cuboctahedra that share corners with twelve FeY2Fe10 cuboctahedra, edges with five FeY2CrFe9 cuboctahedra, and faces with eight FeY2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.33–2.61 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to one Y, one Cr, and twelve Fe atoms. All Fe–Fe bond lengths are 2.85 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Y, two equivalent Cr, and eleven Fe atoms. The Fe–Fe bond length is 2.37 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2(CrSe2)3 by Materials Project

Na2(CrSe2)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to six Se2- atoms to form distorted NaSe6 octahedra that share corners with six CrSe6 octahedra, edges with three equivalent NaSe6 octahedra, and edges with six CrSe6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Na–Se bond lengths are 3.01 Å. There are two inequivalent Cr+3.33+ sites. In the first Cr+3.33+ site, Cr+3.33+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with four equivalent NaSe6 octahedra, edges with four equivalent NaSe6 octahedra, and edges with six equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are four shorter (2.54 Å) and two longer (2.55 Å) Cr–Se bond lengths. In the second Cr+3.33+ site, Cr+3.33+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with four equivalent NaSe6 octahedra, edges with four equivalent NaSe6 octahedra, and edges with six CrSe6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Cr–Se bond lengths are 2.54 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Na1+ and three Cr+3.33+ atoms to form a mixture of edge and corner-sharing SeNa2Cr3 square pyramids. In the second Se2- site, Se2- is bonded to two equivalent Na1+ and three Cr+3.33+ atoms to form a mixture of edge and corner-sharing SeNa2Cr3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn4Cr(Co2Ge)5 by Materials Project

CrMn4(Co2Ge)5 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr is bonded in a distorted body-centered cubic geometry to eight Co and six equivalent Ge atoms. There are two shorter (2.47 Å) and six longer (2.48 Å) Cr–Co bond lengths. All Cr–Ge bond lengths are 2.86 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Co and six Ge atoms. There are a spread of Mn–Co bond distances ranging from 2.46–2.49 Å. There are three shorter (2.86 Å) and three longer (2.88 Å) Mn–Ge bond lengths. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Co and six Ge atoms. There are two shorter (2.47 Å) and six longer (2.49 Å) Mn–Co bond lengths. All Mn–Ge bond lengths are 2.86 Å. There are nine inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to three equivalent Cr, one Mn, and four equivalent Ge atoms. All Co–Cr bond lengths are 2.48 Å. The Co–Mn bond length is 2.49 Å. There are one shorter (2.44 Å) and three longer (2.49 Å) Co–Ge bond lengths. In the second Co site, Co is bonded in a body-centered cubic geometry to one Cr, three equivalent Mn, and four Ge atoms. There are one shorter (2.46 Å) and three longer (2.49 Å) Co–Ge bond lengths. In the third Co site, Co is bonded in a body-centered cubic geometry to four equivalent Mn and four Ge atoms. There are one shorter (2.46 Å) and three longer (2.49 Å) Co–Ge bond lengths. In the fourth Co site, Co is bonded in a body-centered cubic geometry to four Mn and four Ge atoms. There are one shorter (2.46 Å) and three longer (2.49 Å) Co–Ge bond lengths. In the fifth Co site, Co is bonded in a body-centered cubic geometry to three equivalent Cr, one Mn, and four equivalent Ge atoms. There are one shorter (2.44 Å) and three longer (2.49 Å) Co–Ge bond lengths. In the sixth Co site, Co is bonded in a body-centered cubic geometry to four Mn and four Ge atoms. There are one shorter (2.48 Å) and three longer (2.49 Å) Co–Ge bond lengths. In the seventh Co site, Co is bonded in a body-centered cubic geometry to three equivalent Cr, one Mn, and four equivalent Ge atoms. The Co–Mn bond length is 2.49 Å. There are one shorter (2.44 Å) and three longer (2.49 Å) Co–Ge bond lengths. In the eighth Co site, Co is bonded in a body-centered cubic geometry to four equivalent Mn and four Ge atoms. There are one shorter (2.46 Å) and three longer (2.49 Å) Co–Ge bond lengths. In the ninth Co site, Co is bonded in a body-centered cubic geometry to four equivalent Mn and four Ge atoms. There are one shorter (2.47 Å) and three longer (2.49 Å) Co–Mn bond lengths. There are one shorter (2.46 Å) and three longer (2.49 Å) Co–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted body-centered cubic geometry to three equivalent Cr, three equivalent Mn, and eight Co atoms. In the second Ge site, Ge is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight Co atoms. In the third Ge site, Ge is bonded in a distorted body-centered cubic geometry to six Mn and eight Co atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cr2B2Ir by Materials Project

Cr2IrB2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 4-coordinate geometry to five B atoms. There are a spread of Cr–B bond distances ranging from 2.13–2.60 Å. In the second Cr site, Cr is bonded in a 6-coordinate geometry to seven B atoms. There are a spread of Cr–B bond distances ranging from 2.15–2.57 Å. Ir is bonded in a 3-coordinate geometry to three B atoms. There are two shorter (2.13 Å) and one longer (2.30 Å) Ir–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Cr, one Ir, and two B atoms. There is one shorter (1.78 Å) and one longer (1.81 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to six Cr, two equivalent Ir, and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn4Cr(Co2Sn)5 by Materials Project

CrMn4(Co2Sn)5 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr is bonded in a distorted body-centered cubic geometry to eight Co and six equivalent Sn atoms. There are six shorter (2.59 Å) and two longer (2.60 Å) Cr–Co bond lengths. All Cr–Sn bond lengths are 2.99 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Co and six Sn atoms. There are seven shorter (2.59 Å) and one longer (2.60 Å) Mn–Co bond lengths. There are three shorter (2.99 Å) and three longer (3.00 Å) Mn–Sn bond lengths. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Co and six Sn atoms. There are seven shorter (2.59 Å) and one longer (2.60 Å) Mn–Co bond lengths. All Mn–Sn bond lengths are 2.99 Å. There are seven inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to three equivalent Cr, one Mn, and four equivalent Sn atoms. The Co–Mn bond length is 2.60 Å. All Co–Sn bond lengths are 2.59 Å. In the second Co site, Co is bonded in a body-centered cubic geometry to one Cr, three equivalent Mn, and four Sn atoms. There are three shorter (2.59 Å) and one longer (2.60 Å) Co–Sn bond lengths. In the third Co site, Co is bonded in a body-centered cubic geometry to four equivalent Mn and four Sn atoms. All Co–Sn bond lengths are 2.59 Å. In the fourth Co site, Co is bonded in a body-centered cubic geometry to four Mn and four Sn atoms. All Co–Sn bond lengths are 2.59 Å. In the fifth Co site, Co is bonded in a body-centered cubic geometry to three equivalent Cr, one Mn, and four equivalent Sn atoms. All Co–Sn bond lengths are 2.59 Å. In the sixth Co site, Co is bonded in a body-centered cubic geometry to four Mn and four Sn atoms. There are three shorter (2.59 Å) and one longer (2.60 Å) Co–Sn bond lengths. In the seventh Co site, Co is bonded in a body-centered cubic geometry to three equivalent Cr, one Mn, and four equivalent Sn atoms. All Co–Cr bond lengths are 2.59 Å. The Co–Mn bond length is 2.60 Å. All Co–Sn bond lengths are 2.59 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted body-centered cubic geometry to three equivalent Cr, three equivalent Mn, and eight Co atoms. In the second Sn site, Sn is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight Co atoms. In the third Sn site, Sn is bonded in a distorted body-centered cubic geometry to six Mn and eight Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Cr2Co15 by Materials Project

Pr2Cr2Co15 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr is bonded in a 3-coordinate geometry to two equivalent Cr and seventeen Co atoms. Both Pr–Cr bond lengths are 3.29 Å. There are a spread of Pr–Co bond distances ranging from 3.01–3.26 Å. Cr is bonded in a 10-coordinate geometry to two equivalent Pr and ten Co atoms. There are a spread of Cr–Co bond distances ranging from 2.37–2.58 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two equivalent Pr, two equivalent Cr, and eight Co atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.67 Å. In the second Co site, Co is bonded in a 1-coordinate geometry to two equivalent Pr, one Cr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.65 Å. In the third Co site, Co is bonded to three equivalent Pr, two equivalent Cr, and seven Co atoms to form a mixture of distorted edge, face, and corner-sharing CoPr3Cr2Co7 cuboctahedra. There are two shorter (2.53 Å) and one longer (2.55 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to three equivalent Pr, one Cr, and eight Co atoms to form a mixture of distorted edge, face, and corner-sharing CoPr3CrCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.56 Å. In the fifth Co site, Co is bonded in a 4-coordinate geometry to one Pr, two equivalent Cr, and eleven Co atoms. There are one shorter (2.35 Å) and one longer (2.55 Å) Co–Co bond lengths. In the sixth Co site, Co is bonded to two equivalent Pr and ten Co atoms to form a mixture of distorted edge, face, and corner-sharing CoPr2Co10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A low-input strategy for chromium removal from industrial stormwater using peat sorbent

Low-cost and low-input water treatment systems are important for industrial stormwater remediation. Here we examine a flow-through reactor treatment installation where water exceeds the allowable maximum concentration for drinking water in multiple metals (e.g., chromium [Cr], cadmium [Cd], zinc [Zn]) prior to treatment. Specifically, we seek to understand why Cr attenuated in the reactors is not leachable by identifying the specific chemical form of Cr and dominant mechanisms promoting sequestration in the reactors. Total solid-phase Cr concentration in the peat media ranged from 50 to 150 mg/kg after 1 yr of exposure to stormwater to 300 to 900 mg/kg after 3.5 yr. X-ray fluorescence mapping images show Cr, iron (Fe), and Zn spatially correlated over a scale of 10 μm to 5 mm. Chromium rinds form on the edges of peat particles as Cr accumulates. Chromium and Fe K-edge X-ray absorption near edge structure spectroscopy reveal chromium predominately in the 3+ oxidation state with lesser amounts of elemental Cr. We propose the primary means of chromium attenuation in the reactors is precipitation as Cr-Fe hydroxides combined with trivalent Cr adsorption onto peat surfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Effect of Water Vapor on Lifetime of 625 and 120 Foils During Oxidation Between 650 and 800 °C

In this work, the oxidation behavior of alloy 625 and 120 foils was studied at 650, 700 and 800 °C in dry air and flowing air + 10% H 2 O up to 10,000 h (alloy 625) or 30,000 h (alloy 120). The effect of water vapor on Cr loss was investigated. Manganese and iron in the 120 foil induced faster Cr depletion in the foil and breakdown of the Cr 2 O 3 scale into Fe and Cr-rich oxide compared to the alloy 625 foil. In the latter case, the presence of Nb led to the formation of Nb and Cr-rich oxide after breakdown of the Cr 2 O 3 scale. Simultaneous Cr loss due to oxidation and volatilization of the Cr 2 O 3 oxide scale was predicted and compared to experimental Cr loss measurements for exposures up to 30,000 h.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Steam oxidation of chromium corrosion barrier coatings for sic-based accident tolerant fuel cladding

SiC-based materials are currently being considered for accident tolerant fuel (ATF) cladding, however, there are concerns regarding hydrothermal corrosion rates and hermeticity. These issues may be addressed with the utilization of a Cr corrosion barrier coating (CBC) but the interaction of Cr with SiC under loss of coolant accident (LOCA) conditions needs to be investigated. In the present work, Cr coatings were deposited onto chemically vapor deposited (CVD) SiC with either high power impulse magnetron sputtering (HiPIMS), cathodic arc (CA), or a combination of both. Annealing and steam thermogravimetric analysis (TGA) was used to study reaction product formation with and without oxidation. Additionally, after 1200 °C annealing, formation of a Cr x C y carbide layer at the ambient interface and a Cr x Si y C z silicide layer at the SiC interface was observed. After 1200 °C TGA exposure, similar carbide and silicide layers were observed but with a Cr 2 O 3 outer reaction layer and a Si and O rich interfacial layer forming between the carbide and silicide layers. Initial mass gain of the coatings during the 1200 °C TGA exposure was parabolic and were similar to reported rates of chromia formation. Mass gain behavior and observed transitions in chromia microstructure indicate that metallic Cr may be consumed within the first ~1 h at 1200 °C and that subsequent chromia formation occurs at the expense of the underlying Cr carbide layer. Overall, the results show no detrimental impact of Cr coatings on the steam oxidation resistance of SiC up to 4 h at 1200 °C.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗