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DOE OSTI2020

Materials Data on LiCr2CoO6 by Materials Project

LiCr2CoO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Li–O bond distances ranging from 2.09–2.29 Å. There are two inequivalent Cr+4.50+ sites. In the first Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Cr–O bond distances ranging from 1.87–1.98 Å. In the second Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Cr–O bond distances ranging from 2.00–2.02 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Co–O bond distances ranging from 1.88–1.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Cr+4.50+, and one Co2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr+4.50+ and two equivalent Co2+ atoms. In the third O2- site, O2- is bonded to one Li1+, one Cr+4.50+, and two equivalent Co2+ atoms to form OLiCrCo2 trigonal pyramids that share corners with three equivalent OLi2Cr3 square pyramids, corners with two equivalent OLiCrCo2 trigonal pyramids, and edges with two equivalent OLi2Cr2Co square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and three Cr+4.50+ atoms to form OLi2Cr3 square pyramids that share corners with four equivalent OLi2Cr2Co square pyramids, corners with three equivalent OLiCrCo2 trigonal pyramids, and edges with four OLi2Cr2Co square pyramids. In the fifth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr+4.50+, and one Co2+ atom to form OLi2Cr2Co square pyramids that share corners with four equivalent OLi2Cr3 square pyramids, edges with four OLi2Cr2Co square pyramids, and edges with two equivalent OLiCrCo2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr+4.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Cr2Ni5O12 by Materials Project

Li5Cr2Ni5O12 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three 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 NiO6 octahedra, edges with two CrO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Li–O bond distances ranging from 2.02–2.21 Å. In the second 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 NiO6 octahedra, edges with two CrO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.05–2.16 Å. There are two inequivalent Cr+4.50+ sites. In the first Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four LiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There is four shorter (1.92 Å) and two longer (2.04 Å) Cr–O bond length. In the second Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Cr–O bond distances ranging from 1.95–1.99 Å. There are four inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Ni–O bond distances ranging from 2.05–2.11 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CrO6 octahedra, corners with three NiO6 octahedra, edges with two CrO6 octahedra, edges with three NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Ni–O bond distances ranging from 2.05–2.16 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Ni–O bond distances ranging from 2.05–2.11 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Ni–O bond distances ranging from 1.92–2.09 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Cr+4.50+, and two Ni2+ atoms to form a mixture of edge and corner-sharing OLi3CrNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded to two Li1+, one Cr+4.50+, and three Ni2+ atoms to form a mixture of edge and corner-sharing OLi2CrNi3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to three Li1+, one Cr+4.50+, and two Ni2+ atoms to form a mixture of edge and corner-sharing OLi3CrNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fourth O2- site, O2- is bonded to two Li1+, one Cr+4.50+, and three Ni2+ atoms to form a mixture of edge and corner-sharing OLi2CrNi3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifth O2- site, O2- is bonded to three Li1+, one Cr+4.50+, and two Ni2+ atoms to form a mixture of edge and corner-sharing OLi3CrNi2 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the sixth O2- site, O2- is bonded to two Li1+, one Cr+4.50+, and three Ni2+ atoms to form a mixture of edge and corner-sharing OLi2CrNi3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cr3(FeO6)2 by Materials Project

Li2Cr3(FeO6)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four CrO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. There are two inequivalent Cr+5.33+ sites. In the first Cr+5.33+ site, Cr+5.33+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–36°. There is two shorter (1.65 Å) and two longer (1.69 Å) Cr–O bond length. In the second Cr+5.33+ site, Cr+5.33+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four equivalent FeO6 octahedra and corners with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–47°. There are a spread of Cr–O bond distances ranging from 1.68–1.73 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six CrO4 tetrahedra and edges with two equivalent LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+5.33+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+5.33+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr+5.33+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+5.33+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Cr+5.33+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.33+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn5Cr2O12 by Materials Project

Li3Cr2Mn5O12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two 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 MnO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two CrO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Li–O bond distances ranging from 2.02–2.36 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are two shorter (1.98 Å) and four longer (2.24 Å) Li–O bond lengths. There are two inequivalent Cr+5.50+ sites. In the first Cr+5.50+ site, Cr+5.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with five LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are four shorter (2.02 Å) and two longer (2.05 Å) Cr–O bond lengths. In the second Cr+5.50+ site, Cr+5.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Mn–O bond distances ranging from 1.95–2.13 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Mn–O bond distances ranging from 1.93–2.14 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There is four shorter (1.97 Å) and two longer (1.99 Å) Mn–O bond length. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CrO6 octahedra, corners with three MnO6 octahedra, edges with two CrO6 octahedra, edges with three MnO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Mn–O bond distances ranging from 2.06–2.30 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Cr+5.50+, and three Mn2+ atoms to form OLiMn3Cr square pyramids that share corners with nine OLiMn3Cr square pyramids and edges with eight OLi2Mn2Cr square pyramids. In the second O2- site, O2- is bonded to one Li1+, one Cr+5.50+, and three Mn2+ atoms to form a mixture of edge and corner-sharing OLiMn3Cr square pyramids. In the third O2- site, O2- is bonded to two Li1+, one Cr+5.50+, and two Mn2+ atoms to form OLi2Mn2Cr square pyramids that share corners with nine OLiMn3Cr square pyramids and edges with eight OLi2Mn2Cr square pyramids. In the fourth O2- site, O2- is bonded to two Li1+, one Cr+5.50+, and two Mn2+ atoms to form OLi2Mn2Cr square pyramids that share corners with nine OLiMn3Cr square pyramids and edges with eight OLi2Mn2Cr square pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Cr+5.50+, and three Mn2+ atoms to form OLiMn3Cr square pyramids that share corners with nine OLiMn3Cr square pyramids and edges with eight OLi2Mn2Cr square pyramids. In the sixth O2- site, O2- is bonded to two Li1+, one Cr+5.50+, and two Mn2+ atoms to form OLi2Mn2Cr square pyramids that share corners with nine OLiMn3Cr square pyramids and edges with eight OLi2Mn2Cr square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnCr2O6 by Materials Project

LiCr2MnO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–18°. There are a spread of Li–O bond distances ranging from 2.16–2.22 Å. There are two inequivalent Cr+4.50+ sites. In the first Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Cr–O bond distances ranging from 2.01–2.03 Å. In the second Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Cr–O bond distances ranging from 1.88–1.99 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+4.50+ and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Cr+4.50+ atoms to form OLi2Cr3 square pyramids that share corners with four equivalent OLi2MnCr2 square pyramids and edges with four OLi2Cr3 square pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+4.50+, and two equivalent Mn2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr+4.50+, and one Mn2+ atom to form a mixture of corner and edge-sharing OLi2MnCr2 square pyramids. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr+4.50+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Cr+4.50+, and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbCr3 by Materials Project

CrCr2Nb is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nb is bonded to twelve Cr atoms to form distorted NbCr12 cuboctahedra that share corners with four equivalent NbCr12 cuboctahedra, edges with eight equivalent NbCr12 cuboctahedra, edges with sixteen equivalent CrNb4Cr8 cuboctahedra, faces with four equivalent NbCr12 cuboctahedra, and faces with eight equivalent CrNb4Cr8 cuboctahedra. There are four shorter (2.48 Å) and eight longer (2.83 Å) Nb–Cr bond lengths. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a distorted square co-planar geometry to four equivalent Nb and eight equivalent Cr atoms. All Cr–Cr bond lengths are 2.83 Å. In the second Cr site, Cr is bonded to four equivalent Nb and eight Cr atoms to form distorted CrNb4Cr8 cuboctahedra that share corners with twelve equivalent CrNb4Cr8 cuboctahedra, edges with eight equivalent NbCr12 cuboctahedra, edges with eight equivalent CrNb4Cr8 cuboctahedra, faces with four equivalent NbCr12 cuboctahedra, and faces with ten equivalent CrNb4Cr8 cuboctahedra. All Cr–Cr bond lengths are 2.48 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrCr2O6 by Materials Project

PrCr2O6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Pr3+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.91 Å. There are two inequivalent Cr+4.50+ sites. In the first Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–26°. There are a spread of Cr–O bond distances ranging from 1.80–2.03 Å. In the second Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–26°. There are a spread of Cr–O bond distances ranging from 1.80–2.06 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and two Cr+4.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Cr+4.50+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Cr+4.50+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two Cr+4.50+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two Cr+4.50+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pr3+ and two Cr+4.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr4Ni by Materials Project

Cr4Ni crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 8-coordinate geometry to two equivalent Cr and two equivalent Ni atoms. Both Cr–Cr bond lengths are 2.48 Å. Both Cr–Ni bond lengths are 2.46 Å. In the second Cr site, Cr is bonded in a distorted body-centered cubic geometry to eight Cr atoms. There are four shorter (2.44 Å) and two longer (2.50 Å) Cr–Cr bond lengths. Ni is bonded in a 12-coordinate geometry to four equivalent Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Cr2Fe15C2 by Materials Project

Sm2Cr2Fe15C2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a distorted bent 120 degrees geometry to one Cr, eight Fe, and two equivalent C atoms. The Sm–Cr bond length is 3.23 Å. There are a spread of Sm–Fe bond distances ranging from 3.04–3.40 Å. Both Sm–C bond lengths are 2.54 Å. Cr is bonded in a 1-coordinate geometry to one Sm, one Cr, and twelve Fe atoms. The Cr–Cr bond length is 2.15 Å. There are a spread of Cr–Fe bond distances ranging from 2.66–2.70 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm, two equivalent Cr, and eight Fe atoms to form distorted FeSm2Cr2Fe8 cuboctahedra that share corners with eight FeSm2Cr2Fe8 cuboctahedra, corners with four equivalent CSm2Fe4 octahedra, edges with three FeSm2Cr2Fe8 cuboctahedra, edges with two equivalent CSm2Fe4 octahedra, and faces with nine FeSm2Cr2Fe8 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.67 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Cr, four Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.57 Å. The Fe–C bond length is 1.85 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 2.45–2.57 Å. The Fe–C bond length is 1.92 Å. In the fourth Fe site, Fe is bonded to three equivalent Sm, one Cr, and eight Fe atoms to form distorted FeSm3CrFe8 cuboctahedra that share corners with eleven FeSm2Cr2Fe8 cuboctahedra, corners with four equivalent CSm2Fe4 octahedra, edges with four FeSm3CrFe8 cuboctahedra, faces with eight FeSm2Cr2Fe8 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 62–69°. Both Fe–Fe bond lengths are 2.47 Å. In the fifth Fe site, Fe is bonded to two equivalent Sm, two equivalent Cr, and eight Fe atoms to form distorted FeSm2Cr2Fe8 cuboctahedra that share corners with fourteen FeSm2Cr2Fe8 cuboctahedra, edges with two equivalent FeSm3CrFe8 cuboctahedra, faces with ten FeSm2Cr2Fe8 cuboctahedra, and faces with four equivalent CSm2Fe4 octahedra. In the sixth Fe site, Fe is bonded to two equivalent Sm, two equivalent Cr, and eight Fe atoms to form distorted FeSm2Cr2Fe8 cuboctahedra that share corners with eight FeSm2Cr2Fe8 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four FeSm2Cr2Fe8 cuboctahedra, faces with eight FeSm2Cr2Fe8 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 46°. C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm2Cr2Fe8 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with two equivalent FeSm2Cr2Fe8 cuboctahedra, and faces with six FeSm2Cr2Fe8 cuboctahedra. The corner-sharing octahedral tilt angles are 63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Cr3N by Materials Project

Cr3Ta3N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ta is bonded in a distorted bent 150 degrees geometry to six Cr and two equivalent N atoms. There are two shorter (2.79 Å) and four longer (2.91 Å) Ta–Cr bond lengths. Both Ta–N bond lengths are 2.17 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Ta and six equivalent Cr atoms to form CrTa6Cr6 cuboctahedra that share corners with six equivalent CrTa6Cr6 cuboctahedra, edges with six equivalent NTa6 octahedra, and faces with fourteen CrTa6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.45 Å. In the second Cr site, Cr is bonded to six equivalent Ta and six Cr atoms to form distorted CrTa6Cr6 cuboctahedra that share corners with nine CrTa6Cr6 cuboctahedra, corners with three equivalent NTa6 octahedra, faces with thirteen CrTa6Cr6 cuboctahedra, and faces with three equivalent NTa6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Cr–Cr bond lengths are 2.55 Å. N is bonded to six equivalent Ta atoms to form NTa6 octahedra that share corners with six equivalent CrTa6Cr6 cuboctahedra, corners with six equivalent NTa6 octahedra, edges with six equivalent CrTa6Cr6 cuboctahedra, and faces with six equivalent CrTa6Cr6 cuboctahedra. The corner-sharing octahedral tilt angles are 42°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CrMo6H19O32 by Materials Project

(K2Mo6CrH19O31)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one K2Mo6CrH19O31 framework. In the K2Mo6CrH19O31 framework, there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.78–3.06 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.78–3.24 Å. There are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.35 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.36 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.34 Å. In the fourth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.33 Å. In the fifth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.34 Å. In the sixth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.35 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in an octahedral geometry to six O atoms. There are four shorter (2.00 Å) and two longer (2.02 Å) Cr–O bond lengths. In the second Cr site, Cr is bonded in an octahedral geometry to six O atoms. All Cr–O bond lengths are 2.01 Å. There are nineteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eleventh H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventeenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the nineteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.12 Å) and one longer (1.29 Å) H–O bond length. There are thirty-one inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one K and two H atoms. In the second O site, O is bonded in a trigonal planar geometry to two Mo and one H atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Mo and one H atom. In the fifth O site, O is bonded in a single-bond geometry to one H atom. In the sixth O site, O is bonded in a water-like geometry to one K and two H atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to two Mo, one Cr, and one H atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one H atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two Mo, one Cr, and one H atom. In the tenth O site, O is bonded in a single-bond geometry to one Mo atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two Mo, one Cr, and one H atom. In the twelfth O site, O is bonded in a water-like geometry to one K and two H atoms. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two Mo, one Cr, and one H atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to two Mo and one H atom. In the eighteenth O site, O is bonded in a water-like geometry to two equivalent K and two H atoms. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twentieth O site, O is bonded in a water-like geometry to one K and two H atoms. In the twenty-first O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to two Mo, one Cr, and one H atom. In the twenty-third O site, O is bonded in a single-bond geometry to one Mo atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to two Mo, one Cr, and one H atom. In the twenty-fifth O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the twenty-seventh O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twenty-eighth O site, O is bonded in a single-bond geometry to one K and one Mo atom. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to one K and three H atoms. In the thirtieth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-first O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbCr2 by Materials Project

Cr2Nb is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to four equivalent Nb and twelve Cr atoms. There are three shorter (2.99 Å) and one longer (3.07 Å) Nb–Nb bond lengths. There are six shorter (2.87 Å) and six longer (2.89 Å) Nb–Cr bond lengths. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Nb and six equivalent Cr atoms to form a mixture of face, edge, and corner-sharing CrNb6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.49 Å. In the second Cr site, Cr is bonded to six equivalent Nb and six Cr atoms to form a mixture of face, edge, and corner-sharing CrNb6Cr6 cuboctahedra. There are two shorter (2.40 Å) and two longer (2.49 Å) Cr–Cr bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3Os by Materials Project

Cr3Os crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 8-coordinate geometry to two equivalent Cr and two equivalent Os atoms. Both Cr–Cr bond lengths are 2.40 Å. Both Cr–Os bond lengths are 2.58 Å. In the second Cr site, Cr is bonded in a distorted body-centered cubic geometry to eight Cr atoms. All Cr–Cr bond lengths are 2.58 Å. Os is bonded in a 4-coordinate geometry to four equivalent Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Cr3N by Materials Project

Cr3Nb3N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nb is bonded in a distorted bent 150 degrees geometry to six Cr and two equivalent N atoms. There are two shorter (2.81 Å) and four longer (2.92 Å) Nb–Cr bond lengths. Both Nb–N bond lengths are 2.18 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Nb and six equivalent Cr atoms to form CrNb6Cr6 cuboctahedra that share corners with six equivalent CrNb6Cr6 cuboctahedra, edges with six equivalent NNb6 octahedra, and faces with fourteen CrNb6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.46 Å. In the second Cr site, Cr is bonded to six equivalent Nb and six Cr atoms to form distorted CrNb6Cr6 cuboctahedra that share corners with nine CrNb6Cr6 cuboctahedra, corners with three equivalent NNb6 octahedra, faces with thirteen CrNb6Cr6 cuboctahedra, and faces with three equivalent NNb6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Cr–Cr bond lengths are 2.54 Å. N is bonded to six equivalent Nb atoms to form NNb6 octahedra that share corners with six equivalent CrNb6Cr6 cuboctahedra, corners with six equivalent NNb6 octahedra, edges with six equivalent CrNb6Cr6 cuboctahedra, and faces with six equivalent CrNb6Cr6 cuboctahedra. The corner-sharing octahedral tilt angles are 42°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr5Se8 by Materials Project

Cr5Se8 is beta indium sulfide-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cr+3.20+ sites. In the first Cr+3.20+ site, Cr+3.20+ is bonded to six Se2- atoms to form a mixture of face and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are four shorter (2.56 Å) and two longer (2.58 Å) Cr–Se bond lengths. In the second Cr+3.20+ site, Cr+3.20+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cr–Se bond distances ranging from 2.45–2.59 Å. In the third Cr+3.20+ site, Cr+3.20+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cr–Se bond distances ranging from 2.46–2.59 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Cr+3.20+ atoms to form a mixture of distorted edge and corner-sharing SeCr4 trigonal pyramids. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr+3.20+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Cr+3.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrSO9 by Materials Project

CrSO9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CrSO9 ribbon oriented in the (0, -1, 1) direction. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.77–2.03 Å. In the second Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with two equivalent SO4 tetrahedra. There is four shorter (1.79 Å) and two longer (2.03 Å) Cr–O bond length. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Cr and one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Cr and one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a single-bond geometry to one Cr atom. In the sixth O site, O is bonded in a single-bond geometry to one Cr and one O atom. The O–O bond length is 2.05 Å. In the seventh O site, O is bonded in a single-bond geometry to one Cr atom. In the eighth O site, O is bonded in a single-bond geometry to one Cr atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti4Cr4NiO18 by Materials Project

Li4Ti4Cr4NiO18 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent NiO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one TiO6 octahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 14–70°. There are a spread of Li–O bond distances ranging from 2.10–2.14 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.15–2.44 Å. 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 CrO6 octahedra, corners with three equivalent LiO5 trigonal bipyramids, edges with four TiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent CrO6 octahedra and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ti–O bond distances ranging from 1.92–2.14 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 NiO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–53°. There are a spread of Cr–O bond distances ranging from 2.00–2.15 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four CrO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Cr–O bond distances ranging from 1.93–2.02 Å. Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent LiO5 trigonal bipyramids, edges with two equivalent NiO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°. There are four shorter (1.93 Å) and two longer (2.30 Å) Ni–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Cr+3.50+, and two equivalent Ni2+ atoms to form OLi2CrNi2 square pyramids that share corners with two equivalent OLi2CrNi2 square pyramids, a cornercorner with one OLi2Cr3 trigonal bipyramid, and edges with three equivalent OLi2CrNi2 square pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Cr+3.50+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Cr+3.50+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr+3.50+ and one Ni2+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Li1+ and three Ti4+ atoms to form distorted OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLi2Cr3 trigonal bipyramids and edges with three OLi2Ti3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to two equivalent Li1+ and three Cr+3.50+ atoms to form distorted OLi2Cr3 trigonal bipyramids that share a cornercorner with one OLi2CrNi2 square pyramid, corners with two equivalent OLi2Ti3 trigonal bipyramids, and edges with three OLi2Ti3 trigonal bipyramids. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ti4+, and one Cr+3.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr5Te8 by Materials Project

Cr5Te8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cr+3.20+ sites. In the first Cr+3.20+ site, Cr+3.20+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–Te bond distances ranging from 2.68–2.81 Å. In the second Cr+3.20+ site, Cr+3.20+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cr–Te bond distances ranging from 2.68–2.79 Å. In the third Cr+3.20+ site, Cr+3.20+ is bonded to six Te2- atoms to form a mixture of face and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are four shorter (2.76 Å) and two longer (2.77 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 Cr+3.20+ atoms. In the second Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Cr+3.20+ atoms. In the third Te2- site, Te2- is bonded to four Cr+3.20+ atoms to form a mixture of distorted edge and corner-sharing TeCr4 trigonal pyramids.

36 MATERIALS SCIENCE↗