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DOE OSTI2020

Materials Data on Li2MgCr3(SO4)6 by Materials Project

Li2MgCr3(SO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CrO6 octahedra, corners with four SO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 65–71°. There are a spread of Li–O bond distances ranging from 2.00–2.04 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mg–O bond distances ranging from 2.00–2.22 Å. There are three inequivalent Cr+5.33+ sites. In the first Cr+5.33+ site, Cr+5.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the second Cr+5.33+ site, Cr+5.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.07 Å. In the third Cr+5.33+ site, Cr+5.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Cr–O bond distances ranging from 2.04–2.27 Å. There are six inequivalent S+4.67+ sites. In the first S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with three CrO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 25–45°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the second S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–43°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the third S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with three CrO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 25–44°. There are a spread of S–O bond distances ranging from 1.45–1.50 Å. In the fourth S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with three CrO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 27–51°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the fifth S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with three CrO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 28–47°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the sixth S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–44°. There are a spread of S–O bond distances ranging from 1.45–1.50 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mg2+, and one S+4.67+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+5.33+, and one S+4.67+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S+4.67+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.33+ and one S+4.67+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.33+ and one S+4.67+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr+5.33+ and one S+4.67+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.33+ and one S+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.33+ and one S+4.67+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.33+ and one S+4.67+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.33+ and one S+4.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.33+ and one S+4.67+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mg2+, and one S+4.67+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.33+ and one S+4.67+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+5.33+, and one S+4.67+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.33+ and one S+4.67+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.33+ and one S+4.67+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+5.33+, and one S+4.67+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S+4.67+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.33+ and one S+4.67+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.33+ and one S+4.67+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mg2+, and one S+4.67+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+5.33+, and one S+4.67+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mg2+, and one S+4.67+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.33+ and one S+4.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbCrGe by Materials Project

NbCrGe is alpha-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Nb sites. In the first Nb site, Nb is bonded in a 5-coordinate geometry to four Nb, seven Cr, and five Ge atoms. There are a spread of Nb–Nb bond distances ranging from 2.81–3.15 Å. There are a spread of Nb–Cr bond distances ranging from 2.94–3.02 Å. There are a spread of Nb–Ge bond distances ranging from 2.88–2.91 Å. In the second Nb site, Nb is bonded in a 1-coordinate geometry to four Nb, five Cr, and seven Ge atoms. The Nb–Nb bond length is 3.02 Å. There are a spread of Nb–Cr bond distances ranging from 2.81–3.14 Å. There are a spread of Nb–Ge bond distances ranging from 2.79–3.02 Å. In the third Nb site, Nb is bonded in a 1-coordinate geometry to four Nb, five Cr, and seven Ge atoms. There are two shorter (3.11 Å) and one longer (3.15 Å) Nb–Nb bond lengths. There are a spread of Nb–Cr bond distances ranging from 2.81–3.14 Å. There are a spread of Nb–Ge bond distances ranging from 2.79–3.02 Å. In the fourth Nb site, Nb is bonded in a 5-coordinate geometry to four Nb, seven Cr, and five Ge atoms. There are a spread of Nb–Cr bond distances ranging from 2.94–3.02 Å. There are a spread of Nb–Ge bond distances ranging from 2.88–2.91 Å. In the fifth Nb site, Nb is bonded in a 1-coordinate geometry to four Nb, five Cr, and seven Ge atoms. The Nb–Nb bond length is 3.02 Å. There are a spread of Nb–Cr bond distances ranging from 2.81–3.14 Å. There are a spread of Nb–Ge bond distances ranging from 2.79–3.02 Å. In the sixth Nb site, Nb is bonded in a 5-coordinate geometry to four Nb, seven Cr, and five Ge atoms. The Nb–Nb bond length is 2.81 Å. There are a spread of Nb–Cr bond distances ranging from 2.94–3.02 Å. There are a spread of Nb–Ge bond distances ranging from 2.88–2.91 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to six Nb, two equivalent Cr, and four Ge atoms. Both Cr–Cr bond lengths are 2.37 Å. There are a spread of Cr–Ge bond distances ranging from 2.49–2.53 Å. In the second Cr site, Cr is bonded to six Nb, four Cr, and two equivalent Ge atoms to form distorted CrNb6Cr4Ge2 cuboctahedra that share corners with four equivalent CrNb6Cr4Ge2 cuboctahedra, corners with ten GeNb6Cr2Ge4 cuboctahedra, edges with two equivalent CrNb6Cr4Ge2 cuboctahedra, edges with four equivalent GeNb6Cr2Ge4 cuboctahedra, faces with four equivalent CrNb6Cr4Ge2 cuboctahedra, and faces with eight GeNb6Cr6 cuboctahedra. There are one shorter (2.48 Å) and one longer (2.56 Å) Cr–Cr bond lengths. There are one shorter (2.54 Å) and one longer (2.65 Å) Cr–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to six Nb and six Cr atoms to form GeNb6Cr6 cuboctahedra that share corners with fourteen GeNb6Cr6 cuboctahedra, edges with six GeNb6Cr6 cuboctahedra, faces with four equivalent GeNb6Cr2Ge4 cuboctahedra, and faces with eight equivalent CrNb6Cr4Ge2 cuboctahedra. In the second Ge site, Ge is bonded to six Nb, two equivalent Cr, and four Ge atoms to form distorted GeNb6Cr2Ge4 cuboctahedra that share corners with six equivalent CrNb6Cr4Ge2 cuboctahedra, corners with eight GeNb6Cr6 cuboctahedra, edges with two equivalent GeNb6Cr2Ge4 cuboctahedra, edges with four equivalent CrNb6Cr4Ge2 cuboctahedra, faces with two equivalent CrNb6Cr4Ge2 cuboctahedra, and faces with ten GeNb6Cr6 cuboctahedra. There are a spread of Ge–Ge bond distances ranging from 2.47–2.64 Å. In the third Ge site, Ge is bonded to six Nb, two equivalent Cr, and four equivalent Ge atoms to form distorted GeNb6Cr2Ge4 cuboctahedra that share corners with six GeNb6Cr6 cuboctahedra, corners with eight equivalent CrNb6Cr4Ge2 cuboctahedra, edges with six GeNb6Cr6 cuboctahedra, faces with four equivalent CrNb6Cr4Ge2 cuboctahedra, and faces with eight equivalent GeNb6Cr2Ge4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr7Cd3(InS8)2 by Materials Project

Cr7Cd3(InS8)2 is Spinel-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Cr+2.86+ sites. In the first Cr+2.86+ site, Cr+2.86+ is bonded to four S2- atoms to form CrS4 tetrahedra that share corners with three InS6 octahedra and corners with nine CrS6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are three shorter (2.38 Å) and one longer (2.45 Å) Cr–S bond lengths. In the second Cr+2.86+ site, Cr+2.86+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent CrS4 tetrahedra, corners with four CdS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.40–2.50 Å. In the third Cr+2.86+ site, Cr+2.86+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one CrS4 tetrahedra, corners with five CdS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.40–2.46 Å. In the fourth Cr+2.86+ site, Cr+2.86+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent CrS4 tetrahedra, corners with four CdS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.41–2.47 Å. In the fifth Cr+2.86+ site, Cr+2.86+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one CrS4 tetrahedra, corners with five CdS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.41–2.49 Å. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three InS6 octahedra and corners with nine CrS6 octahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Cd–S bond distances ranging from 2.51–2.55 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three InS6 octahedra and corners with nine CrS6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Cd–S bond distances ranging from 2.51–2.55 Å. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three InS6 octahedra and corners with nine CrS6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are three shorter (2.53 Å) and one longer (2.57 Å) Cd–S bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent CrS4 tetrahedra, corners with four CdS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of In–S bond distances ranging from 2.59–2.65 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share a cornercorner with one CrS4 tetrahedra, corners with five CdS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of In–S bond distances ranging from 2.60–2.66 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two Cr+2.86+, one Cd2+, and one In3+ atom to form distorted SCr2CdIn trigonal pyramids that share corners with two SCr3Cd tetrahedra, corners with eight SCr2CdIn trigonal pyramids, an edgeedge with one SCr3Cd tetrahedra, and edges with two SCr2CdIn trigonal pyramids. In the second S2- site, S2- is bonded to two Cr+2.86+, one Cd2+, and one In3+ atom to form distorted SCr2CdIn trigonal pyramids that share corners with two SCr3Cd tetrahedra, corners with five SCr2CdIn trigonal pyramids, an edgeedge with one SCr3Cd tetrahedra, and edges with two SCr2CdIn trigonal pyramids. In the third S2- site, S2- is bonded to two equivalent Cr+2.86+, one Cd2+, and one In3+ atom to form distorted SCr2CdIn trigonal pyramids that share a cornercorner with one SCr3Cd tetrahedra, corners with seven SCr2CdIn trigonal pyramids, an edgeedge with one SCr3Cd tetrahedra, and edges with two equivalent SCr2CdIn trigonal pyramids. In the fourth S2- site, S2- is bonded to two equivalent Cr+2.86+, one Cd2+, and one In3+ atom to form distorted SCr2CdIn trigonal pyramids that share corners with three SCr3Cd tetrahedra, corners with six SCr2CdIn trigonal pyramids, an edgeedge with one SCr3Cd tetrahedra, and edges with two equivalent SCr2CdIn trigonal pyramids. In the fifth S2- site, S2- is bonded to three Cr+2.86+ and one Cd2+ atom to form distorted SCr3Cd tetrahedra that share a cornercorner with one SCr3Cd tetrahedra, corners with seven SCr2CdIn trigonal pyramids, and edges with three SCr2CdIn trigonal pyramids. In the sixth S2- site, S2- is bonded to three Cr+2.86+ and one Cd2+ atom to form distorted SCr3Cd tetrahedra that share corners with two equivalent SCr3Cd tetrahedra, corners with eight SCr2CdIn trigonal pyramids, and edges with three SCr2CdIn trigonal pyramids. In the seventh S2- site, S2- is bonded to two Cr+2.86+, one Cd2+, and one In3+ atom to form distorted SCr2CdIn trigonal pyramids that share corners with three SCr3Cd tetrahedra, corners with nine SCr2CdIn trigonal pyramids, and edges with two SCr4 trigonal pyramids. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Cr+2.86+ and one In3+ atom. In the ninth S2- site, S2- is bonded to two equivalent Cr+2.86+, one Cd2+, and one In3+ atom to form distorted SCr2CdIn trigonal pyramids that share corners with three SCr3Cd tetrahedra, corners with nine SCr2CdIn trigonal pyramids, and an edgeedge with one SCr3Cd tetrahedra. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Cr+2.86+ and one In3+ atom. In the eleventh S2- site, S2- is bonded to three Cr+2.86+ and one Cd2+ atom to form distorted SCr3Cd tetrahedra that share corners with three SCr3Cd tetrahedra, corners with nine SCr2CdIn trigonal pyramids, and an edgeedge with one SCr2CdIn trigonal pyramid. In the twelfth S2- site, S2- is bonded to four Cr+2.86+ atoms to form distorted SCr4 trigonal pyramids that share corners with three SCr3Cd tetrahedra, corners with six SCr2CdIn trigonal pyramids, and edges with two equivalent SCr2CdIn trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3Ga4 by Materials Project

Cr3Ga4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Cr sites. In the first Cr site, Cr is bonded in a cuboctahedral geometry to four equivalent Cr and eight Ga atoms. All Cr–Cr bond lengths are 2.53 Å. There are a spread of Cr–Ga bond distances ranging from 2.65–2.79 Å. In the second Cr site, Cr is bonded in a 7-coordinate geometry to one Cr and seven Ga atoms. The Cr–Cr bond length is 2.65 Å. There are a spread of Cr–Ga bond distances ranging from 2.49–2.53 Å. In the third Cr site, Cr is bonded in a 11-coordinate geometry to three Cr and eight Ga atoms. Both Cr–Cr bond lengths are 2.43 Å. There are a spread of Cr–Ga bond distances ranging from 2.55–2.80 Å. In the fourth Cr site, Cr is bonded in a 9-coordinate geometry to two Cr and seven Ga atoms. There are a spread of Cr–Ga bond distances ranging from 2.52–2.64 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to six Cr atoms. In the second Ga site, Ga is bonded in a 10-coordinate geometry to five Cr and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.74–2.93 Å. In the third Ga site, Ga is bonded in a 6-coordinate geometry to six Cr and one Ga atom. In the fourth Ga site, Ga is bonded in a 6-coordinate geometry to five Cr and two Ga atoms. The Ga–Ga bond length is 2.53 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3GaS6 by Materials Project

Cr3GaS6 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twenty-seven inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.33–2.48 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are three shorter (2.37 Å) and three longer (2.43 Å) Cr–S bond lengths. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.32–2.49 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.33–2.48 Å. In the fifth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent GaS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.28 Å) and three longer (2.54 Å) Cr–S bond lengths. In the sixth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with five GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.35–2.45 Å. In the seventh Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.32–2.49 Å. In the eighth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent GaS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.30 Å) and three longer (2.50 Å) Cr–S bond lengths. In the ninth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.39 Å) and three longer (2.40 Å) Cr–S bond lengths. In the tenth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with five GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.35–2.45 Å. In the eleventh Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six CrS6 octahedra. All Cr–S bond lengths are 2.39 Å. In the twelfth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six CrS6 octahedra. There are five shorter (2.39 Å) and one longer (2.40 Å) Cr–S bond lengths. In the thirteenth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.39 Å) and three longer (2.40 Å) Cr–S bond lengths. In the fourteenth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six CrS6 octahedra. All Cr–S bond lengths are 2.39 Å. In the fifteenth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.39 Å) and three longer (2.40 Å) Cr–S bond lengths. In the sixteenth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six CrS6 octahedra. There are five shorter (2.39 Å) and one longer (2.40 Å) Cr–S bond lengths. In the seventeenth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six CrS6 octahedra. All Cr–S bond lengths are 2.40 Å. In the eighteenth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.32–2.47 Å. In the nineteenth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.39 Å) and three longer (2.40 Å) Cr–S bond lengths. In the twentieth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.38 Å) and three longer (2.41 Å) Cr–S bond lengths. In the twenty-first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.31–2.51 Å. In the twenty-second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.32–2.47 Å. In the twenty-third Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.35–2.45 Å. In the twenty-fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.31–2.50 Å. In the twenty-fifth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three GaS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.34 Å) and three longer (2.49 Å) Cr–S bond lengths. In the twenty-sixth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.32–2.50 Å. In the twenty-seventh Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.31–2.50 Å. There are twelve inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Ga–S bond distances ranging from 2.32–2.34 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are one shorter (2.29 Å) and three longer (2.34 Å) Ga–S bond lengths. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are three shorter (2.33 Å) and one longer (2.34 Å) Ga–S bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ga–S bond distances ranging from 2.31–2.34 Å. In the fifth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Ga–S bond lengths are 2.33 Å. In the sixth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Ga–S bond lengths are 2.33 Å. In the seventh Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are three shorter (2.33 Å) and one longer (2.34 Å) Ga–S bond lengths. In the eighth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are one shorter (2.30 Å) and three longer (2.34 Å) Ga–S bond lengths. In the ninth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Ga–S bond lengths are 2.33 Å. In the tenth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are three shorter (2.31 Å) and one longer (2.36 Å) Ga–S bond lengths. In the eleventh Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Ga–S bond distances ranging from 2.31–2.36 Å. In the twelfth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are three shorter (2.33 Å) and one longer (2.34 Å) Ga–S bond lengths. There are fifty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the second S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form distorted corner-sharing SCr3Ga trigonal pyramids. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the fourth S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga tetrahedra. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the seventh S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga tetrahedra. In the eighth S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga tetrahedra. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the tenth S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the twelfth S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the thirteenth S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the fourteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the fifteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the sixteenth S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the seventeenth S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the eighteenth S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the nineteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the twentieth S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the twenty-first S2- site,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr4OF11 by Materials Project

Cr4OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cr+3.25+ sites. In the first Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Cr–F bond distances ranging from 1.93–1.95 Å. In the second Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 32–38°. The Cr–O bond length is 1.84 Å. There are a spread of Cr–F bond distances ranging from 1.94–1.99 Å. In the third Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Cr–F bond distances ranging from 1.93–1.95 Å. In the fourth Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 32–38°. The Cr–O bond length is 1.84 Å. There are a spread of Cr–F bond distances ranging from 1.94–1.99 Å. O2- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li24MnCr11O36 by Materials Project

Li24Cr11MnO36 is beta Polonium-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-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 MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.13 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.24 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.24 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.09–2.14 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.09–2.14 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.05–2.20 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.17 Å. In the sixteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the seventeenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. In the eighteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the nineteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the twentieth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the twenty-first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the twenty-second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.09–2.14 Å. In the twenty-third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.08–2.14 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. There are eleven inequivalent Cr+4.18+ sites. In the first Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Cr–O bond distances ranging from 1.88–2.00 Å. In the second Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Cr–O bond distances ranging from 1.88–2.00 Å. In the third Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.92–2.00 Å. In the fourth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Cr–O bond distances ranging from 1.88–2.00 Å. In the fifth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Cr–O bond distances ranging from 1.88–2.00 Å. In the sixth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Cr–O bond distances ranging from 1.89–2.00 Å. In the seventh Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.88–2.00 Å. In the eighth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Cr–O bond distances ranging from 1.88–2.00 Å. In the ninth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li24MnCr11O36 by Materials Project

Li24Cr11MnO36 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-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 MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.05–2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.07–2.15 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.04–2.23 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.06–2.24 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.07–2.16 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.05–2.27 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.06–2.27 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.03–2.23 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.10–2.14 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.05–2.25 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.02–2.22 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.02–2.27 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.07–2.24 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.04–2.21 Å. In the sixteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.06–2.28 Å. In the seventeenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.07–2.17 Å. In the eighteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.06–2.23 Å. In the nineteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.04–2.23 Å. In the twentieth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the twenty-first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.10–2.16 Å. In the twenty-second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.07–2.26 Å. In the twenty-third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.09–2.16 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.05–2.27 Å. There are eleven inequivalent Cr+4.18+ sites. In the first Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.89–1.99 Å. In the second Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Cr–O bond distances ranging from 1.89–2.00 Å. In the third Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.90–2.03 Å. In the fourth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.90–1.99 Å. In the fifth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.89–2.00 Å. In the sixth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Cr–O bond distances ranging from 1.89–2.02 Å. In the seventh Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Cr–O bond distances ranging from 1.88–2.01 Å. In the eighth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.90–2.02 Å. In the ninth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 oc

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li24MnCr11O36 by Materials Project

Li24Cr11MnO36 is beta Polonium-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-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 MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.05–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.07–2.23 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.08–2.12 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.26 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.05–2.20 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.08–2.16 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.25 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.05–2.26 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.04–2.24 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.08–2.14 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.05–2.21 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.10–2.15 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the sixteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.07–2.21 Å. In the seventeenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.07–2.19 Å. In the eighteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.07–2.15 Å. In the nineteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.05–2.21 Å. In the twentieth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. In the twenty-first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.08–2.15 Å. In the twenty-second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.23 Å. In the twenty-third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.04–2.21 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.23 Å. There are eleven inequivalent Cr+4.18+ sites. In the first Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.91–2.01 Å. In the second Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Cr–O bond distances ranging from 1.94–1.97 Å. In the third Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.92–1.98 Å. In the fourth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.93–1.97 Å. In the fifth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Cr–O bond distances ranging from 1.92–1.99 Å. In the sixth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.87–1.99 Å. In the seventh Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Cr–O bond distances ranging from 1.87–2.00 Å. In the eighth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Cr–O bond distances ranging from 1.87–2.00 Å. In the ninth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3S4 by Materials Project

Cr3S4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–S bond distances ranging from 2.40–2.46 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Cr–S bond distances ranging from 2.40–2.48 Å. In the third Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–S bond distances ranging from 2.34–2.50 Å. In the fourth Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–S bond distances ranging from 2.35–2.44 Å. In the fifth Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cr–S bond distances ranging from 2.34–2.49 Å. In the sixth Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–S bond distances ranging from 2.35–2.43 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Cr+2.67+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.67+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Cr+2.67+ atoms. In the fourth S2- site, S2- is bonded to five Cr+2.67+ atoms to form a mixture of distorted corner and edge-sharing SCr5 trigonal bipyramids. In the fifth S2- site, S2- is bonded to five Cr+2.67+ atoms to form a mixture of distorted corner and edge-sharing SCr5 trigonal bipyramids. In the sixth S2- site, S2- is bonded to five Cr+2.67+ atoms to form distorted edge-sharing SCr5 trigonal bipyramids. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Cr+2.67+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3S4 by Materials Project

Cr3S4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Cr–S bond distances ranging from 2.45–2.47 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Cr–S bond distances ranging from 2.46–2.48 Å. In the third Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Cr–S bond distances ranging from 2.37–2.52 Å. In the fourth Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Cr–S bond distances ranging from 2.37–2.52 Å. In the fifth Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Cr–S bond distances ranging from 2.37–2.52 Å. In the sixth Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Cr–S bond distances ranging from 2.36–2.52 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.67+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.67+ atoms. In the third S2- site, S2- is bonded to five Cr+2.67+ atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the fourth S2- site, S2- is bonded to five Cr+2.67+ atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the fifth S2- site, S2- is bonded to five Cr+2.67+ atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the sixth S2- site, S2- is bonded to five Cr+2.67+ atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.67+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr10Sb3Te7 by Materials Project

Cr10Sb3Te7 is Caswellsilverite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Cr+2.30+ sites. In the first Cr+2.30+ site, Cr+2.30+ is bonded to one Sb3- and five Te2- atoms to form CrSbTe5 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSb2Te4 octahedra, and faces with two CrSbTe5 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. The Cr–Sb bond length is 2.81 Å. There are a spread of Cr–Te bond distances ranging from 2.82–2.84 Å. In the second Cr+2.30+ site, Cr+2.30+ is bonded to two Sb3- and four Te2- atoms to form a mixture of corner, edge, and face-sharing CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. Both Cr–Sb bond lengths are 2.80 Å. There are two shorter (2.82 Å) and two longer (2.85 Å) Cr–Te bond lengths. In the third Cr+2.30+ site, Cr+2.30+ is bonded to two equivalent Sb3- and four Te2- atoms to form CrSb2Te4 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSbTe5 octahedra, and faces with two CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are one shorter (2.80 Å) and one longer (2.81 Å) Cr–Sb bond lengths. There are two shorter (2.82 Å) and two longer (2.84 Å) Cr–Te bond lengths. In the fourth Cr+2.30+ site, Cr+2.30+ is bonded to two equivalent Sb3- and four Te2- atoms to form CrSb2Te4 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSbTe5 octahedra, and faces with two CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. Both Cr–Sb bond lengths are 2.80 Å. There are a spread of Cr–Te bond distances ranging from 2.82–2.85 Å. In the fifth Cr+2.30+ site, Cr+2.30+ is bonded to two Sb3- and four Te2- atoms to form CrSb2Te4 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSbTe5 octahedra, and faces with two CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are one shorter (2.80 Å) and one longer (2.81 Å) Cr–Sb bond lengths. There are a spread of Cr–Te bond distances ranging from 2.82–2.85 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. In the second Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr11NiS16 by Materials Project

Cr11NiS16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Cr+2.73+ sites. In the first Cr+2.73+ site, Cr+2.73+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent NiS6 octahedra, corners with four CrS6 octahedra, edges with six CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Cr–S bond distances ranging from 2.35–2.51 Å. In the second Cr+2.73+ site, Cr+2.73+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six CrS6 octahedra, edges with six CrS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Cr–S bond distances ranging from 2.35–2.46 Å. In the third Cr+2.73+ site, Cr+2.73+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent NiS6 octahedra, corners with four CrS6 octahedra, edges with six CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Cr–S bond distances ranging from 2.35–2.50 Å. In the fourth Cr+2.73+ site, Cr+2.73+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent NiS6 octahedra, corners with four equivalent CrS6 octahedra, edges with six CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Cr–S bond distances ranging from 2.33–2.54 Å. In the fifth Cr+2.73+ site, Cr+2.73+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with twelve CrS6 octahedra, an edgeedge with one CrS6 octahedra, an edgeedge with one NiS6 octahedra, and faces with two CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Cr–S bond distances ranging from 2.42–2.48 Å. In the sixth Cr+2.73+ site, Cr+2.73+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Cr–S bond distances ranging from 2.44–2.46 Å. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve CrS6 octahedra, edges with two equivalent CrS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ni–S bond distances ranging from 2.40–2.46 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Cr+2.73+ and one Ni2+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.73+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.73+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.73+ atoms. In the fifth S2- site, S2- is bonded to five Cr+2.73+ atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the sixth S2- site, S2- is bonded to five Cr+2.73+ atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the seventh S2- site, S2- is bonded to four Cr+2.73+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing SCr4Ni trigonal bipyramids. In the eighth S2- site, S2- is bonded to four Cr+2.73+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing SCr4Ni trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V5Cr5Ge6 by Materials Project

V5Cr5Ge6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent V sites. In the first V site, V is bonded in a 7-coordinate geometry to one Cr and six Ge atoms. The V–Cr bond length is 2.60 Å. There are a spread of V–Ge bond distances ranging from 2.50–2.74 Å. In the second V site, V is bonded in a 7-coordinate geometry to one Cr and six Ge atoms. The V–Cr bond length is 2.57 Å. There are a spread of V–Ge bond distances ranging from 2.52–2.73 Å. In the third V site, V is bonded in a 7-coordinate geometry to one Cr and six Ge atoms. The V–Cr bond length is 2.54 Å. There are a spread of V–Ge bond distances ranging from 2.50–2.72 Å. In the fourth V site, V is bonded in a 6-coordinate geometry to two equivalent V and four Ge atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) V–V bond lengths. There are a spread of V–Ge bond distances ranging from 2.55–2.57 Å. There are five inequivalent Cr sites. In the first Cr site, Cr is bonded in a 7-coordinate geometry to one V and six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.50–2.73 Å. In the second Cr site, Cr is bonded in a 7-coordinate geometry to one V and six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.48–2.73 Å. In the third Cr site, Cr is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.47–2.74 Å. In the fourth Cr site, Cr is bonded in a 7-coordinate geometry to one V and six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.49–2.73 Å. In the fifth Cr site, Cr is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.47–2.74 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to three V, five Cr, and two equivalent Ge atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 10-coordinate geometry to four V and six Cr atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to five V and five Cr atoms. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to five V and five Cr atoms. In the fifth Ge site, Ge is bonded in a 10-coordinate geometry to six V and four Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr11NiS16 by Materials Project

Cr11NiS16 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Cr+2.73+ sites. In the first Cr+2.73+ site, Cr+2.73+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent NiS6 octahedra, corners with four equivalent CrS6 octahedra, edges with six CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–S bond distances ranging from 2.32–2.55 Å. In the second Cr+2.73+ site, Cr+2.73+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Cr–S bond distances ranging from 2.35–2.51 Å. In the third Cr+2.73+ site, Cr+2.73+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Cr–S bond distances ranging from 2.35–2.51 Å. In the fourth Cr+2.73+ site, Cr+2.73+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent CrS6 octahedra, corners with four equivalent NiS6 octahedra, edges with six CrS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Cr–S bond distances ranging from 2.39–2.45 Å. In the fifth Cr+2.73+ site, Cr+2.73+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Cr–S bond distances ranging from 2.44–2.46 Å. In the sixth Cr+2.73+ site, Cr+2.73+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are two shorter (2.42 Å) and four longer (2.45 Å) Cr–S bond lengths. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve CrS6 octahedra, edges with two equivalent NiS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are two shorter (2.39 Å) and four longer (2.45 Å) Ni–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to five Cr+2.73+ atoms to form distorted edge-sharing SCr5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Cr+2.73+ atoms to form a mixture of distorted corner and edge-sharing SCr5 trigonal bipyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Cr+2.73+ atoms. In the fourth S2- site, S2- is bonded to three equivalent Cr+2.73+ and two equivalent Ni2+ atoms to form a mixture of distorted corner and edge-sharing SCr3Ni2 trigonal bipyramids. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Cr+2.73+ and one Ni2+ atom. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.73+ atoms. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.73+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.73+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3AlCr8 by Materials Project

Nb3Cr8Al is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Cr atoms. There are three shorter (3.00 Å) and one longer (3.01 Å) Nb–Nb bond lengths. There are three shorter (2.86 Å) and nine longer (2.87 Å) Nb–Cr bond lengths. In the second Nb site, Nb is bonded in a 12-coordinate geometry to three equivalent Nb, twelve Cr, and one Al atom. There are a spread of Nb–Cr bond distances ranging from 2.85–2.91 Å. The Nb–Al bond length is 2.95 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to one Nb, twelve Cr, and three equivalent Al atoms. There are a spread of Nb–Cr bond distances ranging from 2.82–2.87 Å. All Nb–Al bond lengths are 2.98 Å. There are four inequivalent Cr sites. In the first Cr site, Cr is bonded to four Nb, six Cr, and two equivalent Al atoms to form a mixture of edge, face, and corner-sharing CrNb4Al2Cr6 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.43–2.45 Å. Both Cr–Al bond lengths are 2.85 Å. In the second Cr site, Cr is bonded to five Nb, six Cr, and one Al atom to form a mixture of edge, face, and corner-sharing CrNb5AlCr6 cuboctahedra. There are three shorter (2.43 Å) and three longer (2.45 Å) Cr–Cr bond lengths. The Cr–Al bond length is 2.84 Å. In the third Cr site, Cr is bonded to three equivalent Nb, six Cr, and three equivalent Al atoms to form CrNb3Al3Cr6 cuboctahedra that share corners with eighteen CrNb4Al2Cr6 cuboctahedra, edges with six equivalent CrNb3Al3Cr6 cuboctahedra, and faces with eighteen CrNb4Al2Cr6 cuboctahedra. All Cr–Al bond lengths are 2.86 Å. In the fourth Cr site, Cr is bonded to six Nb and six Cr atoms to form CrNb6Cr6 cuboctahedra that share corners with eighteen CrNb4Al2Cr6 cuboctahedra, edges with six equivalent CrNb6Cr6 cuboctahedra, and faces with eighteen CrNb4Al2Cr6 cuboctahedra. Al is bonded in a 12-coordinate geometry to four Nb and twelve Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr8Ni50Mo15W2 by Materials Project

W2Mo15Cr8Ni50 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded to two Cr and ten Ni atoms to form WCr2Ni10 cuboctahedra that share corners with two MoCr2Ni10 cuboctahedra, corners with ten NiCr3Ni7MoW cuboctahedra, an edgeedge with one WNi10Mo2 cuboctahedra, edges with five CrNi10MoW cuboctahedra, edges with six MoNi10Mo2 cuboctahedra, edges with twelve NiCr2Ni7Mo3 cuboctahedra, faces with two MoCr2Ni10 cuboctahedra, faces with two CrNi10MoW cuboctahedra, and faces with fourteen NiCr3Ni7MoW cuboctahedra. Both W–Cr bond lengths are 2.57 Å. There are a spread of W–Ni bond distances ranging from 2.53–2.58 Å. In the second W site, W is bonded to two Mo and ten Ni atoms to form WNi10Mo2 cuboctahedra that share a cornercorner with one MoNi10Mo2 cuboctahedra, a cornercorner with one CrCrNi10Mo cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, an edgeedge with one WCr2Ni10 cuboctahedra, edges with four CrNi10MoW cuboctahedra, edges with seven MoCr2Ni10 cuboctahedra, edges with twelve NiCr2Ni7Mo3 cuboctahedra, a faceface with one CrCrNi10Mo cuboctahedra, faces with three MoCrNi10W cuboctahedra, and faces with fourteen NiNi7Mo4W cuboctahedra. There are one shorter (2.58 Å) and one longer (2.61 Å) W–Mo bond lengths. There are a spread of W–Ni bond distances ranging from 2.53–2.59 Å. There are fifteen inequivalent Mo sites. In the first Mo site, Mo is bonded to two Cr and ten Ni atoms to form MoCr2Ni10 cuboctahedra that share a cornercorner with one WCr2Ni10 cuboctahedra, a cornercorner with one MoCrNi10Mo cuboctahedra, corners with ten NiCr3Ni7MoW cuboctahedra, an edgeedge with one WNi10Mo2 cuboctahedra, edges with five CrNi10MoW cuboctahedra, edges with six MoNi10Mo2 cuboctahedra, edges with twelve NiCr2Ni7Mo3 cuboctahedra, a faceface with one WCr2Ni10 cuboctahedra, a faceface with one MoCrNi10Mo cuboctahedra, faces with two CrNi10MoW cuboctahedra, and faces with fourteen NiNi7Mo4W cuboctahedra. There are one shorter (2.54 Å) and one longer (2.57 Å) Mo–Cr bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.53–2.59 Å. In the second Mo site, Mo is bonded to one Mo, one Cr, and ten Ni atoms to form distorted MoCrNi10Mo cuboctahedra that share a cornercorner with one WCr2Ni10 cuboctahedra, a cornercorner with one MoNi10Mo2 cuboctahedra, corners with ten NiCr3Ni7MoW cuboctahedra, edges with five CrNi10MoW cuboctahedra, edges with seven MoNi10Mo2 cuboctahedra, edges with twelve NiCr2Ni7Mo2W cuboctahedra, a faceface with one WCr2Ni10 cuboctahedra, a faceface with one CrNi10MoW cuboctahedra, faces with two MoNi10Mo2 cuboctahedra, and faces with fourteen NiCr3Ni7MoW cuboctahedra. The Mo–Mo bond length is 2.61 Å. The Mo–Cr bond length is 2.50 Å. There are a spread of Mo–Ni bond distances ranging from 2.53–2.62 Å. In the third Mo site, Mo is bonded to two Mo and ten Ni atoms to form MoNi10Mo2 cuboctahedra that share corners with two MoNi10MoW cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, an edgeedge with one WNi10Mo2 cuboctahedra, edges with three CrNi10Mo2 cuboctahedra, edges with eight MoCr2Ni10 cuboctahedra, edges with twelve NiCr2Ni7Mo2W cuboctahedra, faces with four MoNi10MoW cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. There are one shorter (2.56 Å) and one longer (2.57 Å) Mo–Mo bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.54–2.59 Å. In the fourth Mo site, Mo is bonded to two Mo and ten Ni atoms to form MoNi10Mo2 cuboctahedra that share a cornercorner with one MoNi10Mo2 cuboctahedra, a cornercorner with one CrNi10MoW cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, an edgeedge with one WCr2Ni10 cuboctahedra, edges with four CrCrNi10Mo cuboctahedra, edges with seven MoCrNi10Mo cuboctahedra, edges with twelve NiCr2Ni7Mo2W cuboctahedra, a faceface with one CrNi10MoW cuboctahedra, faces with three MoNi10Mo2 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. The Mo–Mo bond length is 2.56 Å. There are a spread of Mo–Ni bond distances ranging from 2.54–2.59 Å. In the fifth Mo site, Mo is bonded to two Mo and ten Ni atoms to form MoNi10Mo2 cuboctahedra that share corners with two MoCrNi10Mo cuboctahedra, corners with ten NiCr3Ni7MoW cuboctahedra, edges with five CrNi10MoW cuboctahedra, edges with seven MoNi10Mo2 cuboctahedra, edges with twelve NiCr2Ni7Mo3 cuboctahedra, faces with four MoCrNi10Mo cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. There are a spread of Mo–Ni bond distances ranging from 2.54–2.59 Å. In the sixth Mo site, Mo is bonded to two Mo and ten Ni atoms to form MoNi10Mo2 cuboctahedra that share a cornercorner with one WNi10Mo2 cuboctahedra, a cornercorner with one MoNi10Mo2 cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with four CrNi10MoW cuboctahedra, edges with eight MoCr2Ni10 cuboctahedra, edges with twelve NiCr2Ni7MoW2 cuboctahedra, a faceface with one WNi10Mo2 cuboctahedra, faces with three MoNi10MoW cuboctahedra, and faces with fourteen NiNi7Mo4W cuboctahedra. The Mo–Mo bond length is 2.55 Å. There are a spread of Mo–Ni bond distances ranging from 2.54–2.59 Å. In the seventh Mo site, Mo is bonded to one W, one Cr, and ten Ni atoms to form MoCrNi10W cuboctahedra that share a cornercorner with one MoNi10MoW cuboctahedra, a cornercorner with one CrCrNi10Mo cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with two WCr2Ni10 cuboctahedra, edges with four CrNi10MoW cuboctahedra, edges with six MoCrNi10Mo cuboctahedra, edges with twelve NiCr2Ni7Mo2W cuboctahedra, a faceface with one WNi10Mo2 cuboctahedra, a faceface with one MoNi10MoW cuboctahedra, faces with two CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr3Ni7MoW cuboctahedra. The Mo–Cr bond length is 2.53 Å. There are a spread of Mo–Ni bond distances ranging from 2.53–2.62 Å. In the eighth Mo site, Mo is bonded to one W, one Mo, and ten Ni atoms to form MoNi10MoW cuboctahedra that share corners with two MoCrNi10W cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with two WCr2Ni10 cuboctahedra, edges with four CrNi10MoW cuboctahedra, edges with six MoCr2Ni10 cuboctahedra, edges with twelve NiCr2Ni7Mo2W cuboctahedra, a faceface with one WNi10Mo2 cuboctahedra, faces with three MoCrNi10W cuboctahedra, and faces with fourteen NiNi7Mo4W cuboctahedra. There are a spread of Mo–Ni bond distances ranging from 2.54–2.60 Å. In the ninth Mo site, Mo is bonded to two Cr and ten Ni atoms to form MoCr2Ni10 cuboctahedra that share a cornercorner with one MoCr2Ni10 cuboctahedra, a cornercorner with one CrCrNi10Mo cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with five CrNi10Mo2 cuboctahedra, edges with seven MoCrNi10Mo cuboctahedra, edges with twelve NiCr2Ni7Mo2W cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. There are one shorter (2.56 Å) and one longer (2.59 Å) Mo–Cr bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.52–2.58 Å. In the tenth Mo site, Mo is bonded to one Mo, one Cr, and ten Ni atoms to form distorted MoCrNi10Mo cuboctahedra that share corners with two MoCr2Ni10 cuboctahedra, corners with ten NiCrNi7Mo3W cuboctahedra, edges with two WCr2Ni10 cuboctahedra, edges with five MoCr2Ni10 cuboctahedra, edges with five CrNi10MoW cuboctahedra, edges with twelve NiNi7Mo5 cuboctahedra, a faceface with one CrNi10Mo2 cuboctahedra, faces with three MoCr2Ni10 cuboctahedra, and faces with fourteen NiCrNi7Mo3W cuboctahedra. The Mo–Mo bond length is 2.61 Å. The Mo–Cr bond length is 2.52 Å. There are a spread of Mo–Ni bond distances ranging from 2.53–2.62 Å. In the eleventh Mo site, Mo is bonded to two Cr and ten Ni atoms to form MoCr2Ni10 cuboctahedra that share corners with two MoCr2Ni10 cuboctahedra, corners with ten NiCrNi7Mo4 cuboctahedra, edges with five CrNi10MoW cuboctahedra, edges with seven MoCr2Ni10 cuboctahedra, edges with twelve NiNi7Mo5 cuboctahedra, faces with two MoCr2Ni10 cuboctahedra, faces with two CrNi10Mo2 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. Both Mo–Cr bond lengths are 2.56 Å. There are a spread of Mo–Ni bond distances ranging from 2.52–2.58 Å. In the twelfth Mo site, Mo is bonded to two Mo and ten Ni atoms to form MoNi10Mo2 cuboctahedra that share corners with two CrNi10Mo2 cuboctahedra, corners with ten NiCrNi7Mo2W2 cuboctahedra, edges with two WCr2Ni10 cuboctahedra, edges with three CrNi10MoW cuboctahedra, edges with seven MoCrNi10Mo cuboctahedra, edges with twelve NiCrNi7Mo3W cuboctahedra, faces with two MoCrNi10Mo cuboctahedra, faces with two CrNi10Mo2 cuboctahedra, and faces with fourteen NiCrNi7Mo3W cuboctahedra. The Mo–Mo bond length is 2.60 Å. There are a spread of Mo–Ni bond distances ranging from 2.53–2.59 Å. In the thirteenth Mo site, Mo is bonded to one Mo, one Cr, and ten Ni atoms to form distorted MoCrNi10Mo cuboctahedra that share a cornercorner with one MoCrNi10Mo cuboctahedra, a cornercorner with one CrNi10Mo2 cuboctahedra, corners with ten NiNi7Mo4W cuboctahedra, edges with four CrCrNi10Mo cuboctahedra, edges with eight MoCr2Ni10 cuboctahedra, edges with twelve NiCr2Ni7Mo3 cuboctahedra, faces with two MoCrNi10Mo cuboctahedra, faces with two CrNi10Mo2 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. The Mo–Mo bond length is 2.65 Å. The Mo–Cr bond length is 2.51 Å. There are a spread of Mo–Ni bond distances ranging from 2.53–2.62 Å. In the fourteenth Mo site, Mo is bonded to one Mo, one Cr, and ten Ni atoms to form distorted MoCrNi10Mo cuboctahedra that share corners with two MoCrNi10Mo cuboctahedra, corners with ten NiCr3Ni7MoW cuboctahedra, edges with two WCr2Ni10 cuboctahedra, edges with five MoCrNi10Mo cuboctahedra, edges with five CrNi10MoW cuboctahedra, edges with twelve NiNi7Mo4W cuboctahedra, a faceface with one CrNi10Mo2 cuboctahedra, faces with three MoCrNi10Mo cuboctahedra, and faces with fourteen NiCrNi7Mo3W cuboctahedra. The Mo–Cr bond length is 2.53 Å. There are a spread of Mo–Ni bond distances ranging from 2.54–2.62 Å. In the fifteenth Mo site, Mo is bonded to one Mo, one Cr, and ten Ni atoms to form distorted MoCrNi10Mo cuboctahedra that share a cornercorner with one MoCr2Ni10 cuboctahedra, a cornercorner with one CrNi10Mo2 cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with four CrNi10MoW cuboctahedra, edges with eight MoNi10Mo2 cuboctahedra, edges with twelve NiCr2Ni7Mo2W cuboctahedra, faces with two MoCrNi10Mo cuboctahedra, faces with two CrNi10Mo2 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. The Mo–Cr bond length is 2.51 Å. There are a spread of Mo–Ni bond distances ranging from 2.53–2.62 Å. There are eight inequivalent Cr sites. In the first Cr site, Cr is bonded to one W, one Mo, and ten Ni atoms to form CrNi10MoW cuboctahedra that share a cornercorner with one MoNi10Mo2 cuboctahedra, a cornercorner with one CrNi10MoW cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with two WCr2Ni10 cuboctahedra, edges with three CrCrNi10Mo cuboctahedra, edges with seven MoCr2Ni10 cuboctahedra, edges with twelve NiCr2Ni7Mo2W cuboctahedra, a faceface with one WCr2Ni10 cuboctahedra, a faceface with one CrNi10MoW cuboctahedra, faces with two MoNi10Mo2 cuboctahedra, and faces with fourteen NiCr3Ni7MoW cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.51–2.57 Å. In the second Cr site, Cr is bonded to one W, one Mo, and ten Ni atoms to form CrNi10MoW cuboctahedra that share corners with two CrNi10MoW cuboctahedra, corners with ten NiNi7Mo4W cuboctahedra, an edgeedge with one CrNi10Mo2 cuboctahedra, edges with two WCr2Ni10 cuboctahedra, edges with nine MoCr2Ni10 cuboctahedra, edges with twelve NiCr2Ni7Mo2W cuboctahedra, a faceface with one WCr2Ni10 cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with two CrNi10MoW cuboctahedra, and

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfCr2 by Materials Project

HfCr2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Cr atoms. All Hf–Hf bond lengths are 3.08 Å. There are three shorter (2.91 Å) and nine longer (2.95 Å) Hf–Cr bond lengths. In the second Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Cr atoms. All Hf–Hf bond lengths are 3.08 Å. There are three shorter (2.91 Å) and nine longer (2.95 Å) Hf–Cr bond lengths. In the third Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Cr atoms. There are one shorter (3.06 Å) and three longer (3.08 Å) Hf–Hf bond lengths. There are a spread of Hf–Cr bond distances ranging from 2.93–2.96 Å. In the fourth Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Cr atoms. There are one shorter (3.06 Å) and three longer (3.08 Å) Hf–Hf bond lengths. There are a spread of Hf–Cr bond distances ranging from 2.93–2.96 Å. In the fifth Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Cr atoms. There are a spread of Hf–Cr bond distances ranging from 2.93–2.96 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Hf and six Cr atoms to form a mixture of edge, face, and corner-sharing CrHf6Cr6 cuboctahedra. There are two shorter (2.48 Å) and four longer (2.52 Å) Cr–Cr bond lengths. In the second Cr site, Cr is bonded to six Hf and six Cr atoms to form a mixture of edge, face, and corner-sharing CrHf6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.54 Å. In the third Cr site, Cr is bonded to six Hf and six Cr atoms to form a mixture of edge, face, and corner-sharing CrHf6Cr6 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.55 Å) Cr–Cr bond lengths.

36 MATERIALS SCIENCE↗