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DOE OSTI2020

Materials Data on Mn2Cr13S20 by Materials Project

Cr13Mn2S20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Cr+2.77+ sites. In the first Cr+2.77+ site, Cr+2.77+ 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 MnS6 octahedra, and faces with two CrS6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Cr–S bond distances ranging from 2.38–2.45 Å. In the second Cr+2.77+ site, Cr+2.77+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with twelve CrS6 octahedra, edges with two equivalent MnS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Cr–S bond distances ranging from 2.39–2.45 Å. In the third Cr+2.77+ site, Cr+2.77+ is bonded to six S2- atoms to form distorted CrS6 octahedra that share corners with three CrS6 octahedra, corners with three equivalent MnS6 octahedra, edges with six CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Cr–S bond distances ranging from 2.25–2.50 Å. In the fourth Cr+2.77+ site, Cr+2.77+ is bonded to six S2- atoms to form distorted CrS6 octahedra that share a cornercorner with one MnS6 octahedra, corners with five CrS6 octahedra, edges with six CrS6 octahedra, and a faceface with one MnS6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Cr–S bond distances ranging from 2.25–2.51 Å. In the fifth Cr+2.77+ site, Cr+2.77+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one MnS6 octahedra, corners with five CrS6 octahedra, edges with six CrS6 octahedra, and a faceface with one MnS6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Cr–S bond distances ranging from 2.26–2.49 Å. In the sixth Cr+2.77+ site, Cr+2.77+ is bonded to six S2- atoms to form distorted CrS6 octahedra that share corners with three CrS6 octahedra, corners with three equivalent MnS6 octahedra, edges with six CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Cr–S bond distances ranging from 2.25–2.49 Å. In the seventh Cr+2.77+ site, Cr+2.77+ is bonded to six S2- atoms to form distorted CrS6 octahedra that share corners with two equivalent CrS6 octahedra, corners with four equivalent MnS6 octahedra, edges with six CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Cr–S bond distances ranging from 2.25–2.50 Å. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with twelve CrS6 octahedra, edges with two CrS6 octahedra, and faces with two CrS6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Mn–S bond distances ranging from 2.38–2.49 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Cr+2.77+ and one Mn2+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Cr+2.77+ and one Mn2+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Cr+2.77+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Cr+2.77+ and one Mn2+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Cr+2.77+ and one Mn2+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Cr+2.77+ and one Mn2+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Cr+2.77+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Cr+2.77+ and one Mn2+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to four Cr+2.77+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to four Cr+2.77+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V(Cr7S10)2 by Materials Project

V(Cr7S10)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V2+ is bonded to six S2- atoms to form VS6 octahedra that share corners with twelve CrS6 octahedra, edges with two equivalent VS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are two shorter (2.43 Å) and four longer (2.47 Å) V–S bond lengths. There are seven inequivalent Cr+2.71+ sites. In the first Cr+2.71+ site, Cr+2.71+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent VS6 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 47–53°. There are a spread of Cr–S bond distances ranging from 2.37–2.51 Å. In the second Cr+2.71+ site, Cr+2.71+ 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 47–52°. There are a spread of Cr–S bond distances ranging from 2.37–2.51 Å. In the third Cr+2.71+ site, Cr+2.71+ 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 47–52°. There are a spread of Cr–S bond distances ranging from 2.36–2.51 Å. In the fourth Cr+2.71+ site, Cr+2.71+ 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 46–52°. There are a spread of Cr–S bond distances ranging from 2.36–2.51 Å. In the fifth Cr+2.71+ site, Cr+2.71+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent CrS6 octahedra, corners with four equivalent VS6 octahedra, edges with six CrS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–S bond distances ranging from 2.37–2.48 Å. In the sixth Cr+2.71+ site, Cr+2.71+ 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 seventh Cr+2.71+ site, Cr+2.71+ 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 47–52°. There are a spread of Cr–S bond distances ranging from 2.43–2.46 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.71+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.71+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.71+ atoms. In the fourth S2- site, S2- is bonded to five Cr+2.71+ 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+2.71+ 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+2.71+ atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the seventh S2- site, S2- is bonded to five Cr+2.71+ atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the eighth S2- site, S2- is bonded to two equivalent V2+ and three equivalent Cr+2.71+ atoms to form a mixture of distorted edge and corner-sharing SV2Cr3 trigonal bipyramids. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one V2+ and three Cr+2.71+ atoms. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.71+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr4As3 by Materials Project

Cr4As3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Cr+2.25+ sites. In the first Cr+2.25+ site, Cr+2.25+ is bonded to six As3- atoms to form CrAs6 octahedra that share corners with eight CrAs6 octahedra, corners with four CrAs5 square pyramids, edges with two equivalent CrAs6 octahedra, edges with four CrAs5 square pyramids, and faces with two CrAs6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are two shorter (2.47 Å) and four longer (2.58 Å) Cr–As bond lengths. In the second Cr+2.25+ site, Cr+2.25+ is bonded to five As3- atoms to form CrAs5 square pyramids that share corners with four CrAs6 octahedra, corners with six CrAs5 square pyramids, edges with three CrAs6 octahedra, and edges with six CrAs5 square pyramids. The corner-sharing octahedra tilt angles range from 16–49°. There are a spread of Cr–As bond distances ranging from 2.49–2.56 Å. In the third Cr+2.25+ site, Cr+2.25+ is bonded to five As3- atoms to form CrAs5 square pyramids that share corners with four CrAs6 octahedra, corners with six CrAs5 square pyramids, edges with three CrAs6 octahedra, and edges with six CrAs5 square pyramids. The corner-sharing octahedra tilt angles range from 16–49°. There are three shorter (2.50 Å) and two longer (2.56 Å) Cr–As bond lengths. In the fourth Cr+2.25+ site, Cr+2.25+ is bonded to six As3- atoms to form CrAs6 octahedra that share corners with four equivalent CrAs6 octahedra, corners with eight CrAs5 square pyramids, edges with four CrAs6 octahedra, edges with three CrAs5 square pyramids, a faceface with one CrAs6 octahedra, and a faceface with one CrAs5 square pyramid. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cr–As bond distances ranging from 2.45–2.58 Å. In the fifth Cr+2.25+ site, Cr+2.25+ is bonded to six As3- atoms to form CrAs6 octahedra that share corners with four equivalent CrAs6 octahedra, corners with eight CrAs5 square pyramids, edges with four CrAs6 octahedra, edges with three CrAs5 square pyramids, a faceface with one CrAs6 octahedra, and a faceface with one CrAs5 square pyramid. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cr–As bond distances ranging from 2.45–2.57 Å. In the sixth Cr+2.25+ site, Cr+2.25+ is bonded to five As3- atoms to form CrAs5 square pyramids that share corners with six CrAs6 octahedra, corners with six CrAs5 square pyramids, edges with two equivalent CrAs6 octahedra, edges with four CrAs5 square pyramids, and a faceface with one CrAs6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Cr–As bond distances ranging from 2.50–2.53 Å. In the seventh Cr+2.25+ site, Cr+2.25+ is bonded to five As3- atoms to form CrAs5 square pyramids that share corners with six CrAs6 octahedra, corners with six CrAs5 square pyramids, edges with two equivalent CrAs6 octahedra, edges with four CrAs5 square pyramids, and a faceface with one CrAs6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Cr–As bond distances ranging from 2.50–2.54 Å. In the eighth Cr+2.25+ site, Cr+2.25+ is bonded in a rectangular see-saw-like geometry to four As3- atoms. There are two shorter (2.45 Å) and two longer (2.53 Å) Cr–As bond lengths. There are six inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to seven Cr+2.25+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to seven Cr+2.25+ atoms. In the third As3- site, As3- is bonded in a 6-coordinate geometry to six Cr+2.25+ atoms. In the fourth As3- site, As3- is bonded in a 6-coordinate geometry to six Cr+2.25+ atoms. In the fifth As3- site, As3- is bonded in a 8-coordinate geometry to eight Cr+2.25+ atoms. In the sixth As3- site, As3- is bonded in a 8-coordinate geometry to eight Cr+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li32Mn5Cr11O48 by Materials Project

Li32Cr11Mn5O48 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seventeen inequivalent Li sites. In the first Li site, Li is bonded to six O 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 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.24 Å. In the second Li site, Li is bonded to six O 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 6–9°. There are a spread of Li–O bond distances ranging from 2.04–2.22 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with three equivalent MnO6 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 2.08–2.13 Å. In the fourth Li site, Li is bonded to six O 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 2.03–2.20 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with three equivalent MnO6 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 2.08–2.13 Å. In the sixth Li site, Li is bonded to six O 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 5–9°. There are a spread of Li–O bond distances ranging from 2.03–2.23 Å. In the seventh Li site, Li is bonded to six O 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 2.10–2.12 Å. In the eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 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 2.05–2.25 Å. In the ninth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 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 tenth Li site, Li is bonded to six O 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 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the eleventh Li site, Li is bonded to six O 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 2.10–2.12 Å. In the twelfth Li site, Li is bonded to six O 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 7–10°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. In the thirteenth Li site, Li is bonded to six O 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 2.06–2.19 Å. In the fourteenth Li site, Li is bonded to six O 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 2.07–2.22 Å. In the fifteenth Li site, Li is bonded to six O 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 2.06–2.23 Å. In the sixteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 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. In the seventeenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with three equivalent MnO6 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. There are seven inequivalent Cr sites. In the first Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three 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 1.92–1.97 Å. In the second Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent 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 1.89–1.99 Å. In the third Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Cr–O bond distances ranging from 1.91–1.98 Å. In the fourth Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three 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 1.92–1.98 Å. In the fifth Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 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 1.93–1.98 Å. In the sixth Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Cr–O bond distances ranging from 1.89–1.99 Å. In the seventh Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three 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 1.92–1.97 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the second Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the third Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded to four Li, one Cr, and one Mn atom to form a mixture of edge and corner-sharing OLi4MnCr octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the second O site, O is bonded to four Li, one Cr, and one Mn atom to form a mixture of edge and corner-sharing OLi4MnCr octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the third O site, O is bonded to four Li and two Cr atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O site, O is bonded to four Li and two Cr atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O site, O is bonded to four Li, one Cr, and one Mn atom to form a mixture of edge and corner-sharing OLi4MnCr octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the sixth O site, O is bonded to four Li and two Cr atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventh O site, O is bonded to four Li and two Cr atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the eighth O site, O is bonded to four Li, one Cr, and one Mn atom to form a mixture of edge and corner-sharing OLi4MnCr octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the ninth O site, O is bonded to four Li, one Cr, and one Mn atom to form a mixture of edge and corner-sharing OLi4MnCr octahedra. T

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr12As4C3N by Materials Project

Cr12C3As4N crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Cr+2.25+ sites. In the first Cr+2.25+ site, Cr+2.25+ is bonded in a 2-coordinate geometry to two equivalent C4- and three As3- atoms. Both Cr–C bond lengths are 2.00 Å. There are one shorter (2.52 Å) and two longer (2.54 Å) Cr–As bond lengths. In the second Cr+2.25+ site, Cr+2.25+ is bonded in a 2-coordinate geometry to two equivalent C4- and three As3- atoms. Both Cr–C bond lengths are 2.00 Å. There are one shorter (2.52 Å) and two longer (2.53 Å) Cr–As bond lengths. In the third Cr+2.25+ site, Cr+2.25+ is bonded in a 2-coordinate geometry to two equivalent C4- and three equivalent As3- atoms. Both Cr–C bond lengths are 1.99 Å. There are two shorter (2.53 Å) and one longer (2.54 Å) Cr–As bond lengths. In the fourth Cr+2.25+ site, Cr+2.25+ is bonded in a distorted water-like geometry to three equivalent As3- and two equivalent N3- atoms. There are one shorter (2.53 Å) and two longer (2.55 Å) Cr–As bond lengths. Both Cr–N bond lengths are 1.98 Å. In the fifth Cr+2.25+ site, Cr+2.25+ is bonded in a distorted bent 150 degrees geometry to two C4- and two equivalent As3- atoms. There is one shorter (1.90 Å) and one longer (1.91 Å) Cr–C bond length. Both Cr–As bond lengths are 2.53 Å. In the sixth Cr+2.25+ site, Cr+2.25+ is bonded in a distorted bent 150 degrees geometry to one C4-, two equivalent As3-, and one N3- atom. The Cr–C bond length is 1.91 Å. Both Cr–As bond lengths are 2.54 Å. The Cr–N bond length is 1.88 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Cr+2.25+ atoms to form CCr6 octahedra that share a cornercorner with one CCr6 octahedra, a cornercorner with one NCr6 octahedra, and edges with two equivalent CCr6 octahedra. The corner-sharing octahedral tilt angles are 25°. In the second C4- site, C4- is bonded to six Cr+2.25+ atoms to form a mixture of edge and corner-sharing CCr6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to eight Cr+2.25+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to eight Cr+2.25+ atoms. N3- is bonded to six Cr+2.25+ atoms to form NCr6 octahedra that share corners with two equivalent CCr6 octahedra and edges with two equivalent NCr6 octahedra. The corner-sharing octahedral tilt angles are 25°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2XeF10 by Materials Project

XeCr2F10 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one XeCr2F10 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.00 Å) and one longer (2.21 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.02 Å) and one longer (2.18 Å) Xe–F bond lengths. There are four inequivalent Cr sites. In the first Cr site, Cr is bonded to six F atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There are a spread of Cr–F bond distances ranging from 1.75–1.98 Å. In the second Cr site, Cr is bonded to six F atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 20–43°. There are a spread of Cr–F bond distances ranging from 1.74–2.08 Å. In the third Cr site, Cr is bonded to six F atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 31–43°. There are a spread of Cr–F bond distances ranging from 1.76–2.08 Å. In the fourth Cr site, Cr is bonded to six F atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 31–41°. There are a spread of Cr–F bond distances ranging from 1.75–2.02 Å. There are twenty inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Cr atom. In the third F site, F is bonded in a single-bond geometry to one Cr atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to two Cr atoms. In the fifth F site, F is bonded in a bent 150 degrees geometry to two Cr atoms. In the sixth F site, F is bonded in a single-bond geometry to one Cr atom. In the seventh F site, F is bonded in a bent 150 degrees geometry to two Cr atoms. In the eighth F site, F is bonded in a single-bond geometry to one Cr atom. In the ninth F site, F is bonded in a single-bond geometry to one Cr atom. In the tenth F site, F is bonded in a single-bond geometry to one Cr atom. In the eleventh F site, F is bonded in a distorted bent 120 degrees geometry to one Xe and one Cr atom. In the twelfth F site, F is bonded in a single-bond geometry to one Xe atom. In the thirteenth F site, F is bonded in a bent 150 degrees geometry to two Cr atoms. In the fourteenth F site, F is bonded in a single-bond geometry to one Cr atom. In the fifteenth F site, F is bonded in a bent 150 degrees geometry to two Cr atoms. In the sixteenth F site, F is bonded in a single-bond geometry to one Cr atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Cr atom. In the eighteenth F site, F is bonded in a bent 150 degrees geometry to two Cr atoms. In the nineteenth F site, F is bonded in a single-bond geometry to one Cr atom. In the twentieth F site, F is bonded in a single-bond geometry to one Cr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Cr8Si by Materials Project

Nb3Cr8Si is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 3-coordinate geometry to one Nb, twelve Cr, and three equivalent Si atoms. The Nb–Nb bond length is 3.06 Å. There are a spread of Nb–Cr bond distances ranging from 2.77–2.86 Å. All Nb–Si bond lengths are 2.95 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Cr atoms. All Nb–Nb bond lengths are 2.98 Å. There are a spread of Nb–Cr bond distances ranging from 2.84–2.87 Å. In the third Nb site, Nb is bonded in a 1-coordinate geometry to three equivalent Nb, twelve Cr, and one Si atom. There are a spread of Nb–Cr bond distances ranging from 2.84–2.89 Å. The Nb–Si bond length is 2.94 Å. There are four inequivalent Cr sites. In the first Cr site, Cr is bonded to three equivalent Nb, six Cr, and three equivalent Si atoms to form CrNb3Cr6Si3 cuboctahedra that share corners with twelve CrNb4Cr6Si2 cuboctahedra, edges with six equivalent CrNb3Cr6Si3 cuboctahedra, and faces with twenty CrNb6Cr6 cuboctahedra. There are three shorter (2.42 Å) and three longer (2.43 Å) Cr–Cr bond lengths. All Cr–Si bond lengths are 2.85 Å. In the second Cr site, Cr is bonded to six Nb and six Cr atoms to form CrNb6Cr6 cuboctahedra that share corners with twelve CrNb4Cr6Si2 cuboctahedra, edges with six equivalent CrNb6Cr6 cuboctahedra, and faces with twenty CrNb3Cr6Si3 cuboctahedra. All Cr–Cr bond lengths are 2.47 Å. In the third Cr site, Cr is bonded to four Nb, six Cr, and two equivalent Si atoms to form CrNb4Cr6Si2 cuboctahedra that share corners with eighteen CrNb3Cr6Si3 cuboctahedra, edges with six CrNb5Cr6Si cuboctahedra, and faces with eighteen CrNb3Cr6Si3 cuboctahedra. There are two shorter (2.39 Å) and two longer (2.46 Å) Cr–Cr bond lengths. Both Cr–Si bond lengths are 2.83 Å. In the fourth Cr site, Cr is bonded to five Nb, six Cr, and one Si atom to form CrNb5Cr6Si cuboctahedra that share corners with eighteen CrNb3Cr6Si3 cuboctahedra, edges with six CrNb5Cr6Si cuboctahedra, and faces with eighteen CrNb3Cr6Si3 cuboctahedra. There are two shorter (2.36 Å) and two longer (2.49 Å) Cr–Cr bond lengths. The Cr–Si bond length is 2.82 Å. Si is bonded in a 9-coordinate geometry to four Nb and twelve Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Cr8Si by Materials Project

Ta3Cr8Si is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to one Ta, twelve Cr, and three equivalent Si atoms. The Ta–Ta bond length is 3.05 Å. There are a spread of Ta–Cr bond distances ranging from 2.78–2.86 Å. All Ta–Si bond lengths are 2.96 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Cr atoms. All Ta–Ta bond lengths are 2.97 Å. There are a spread of Ta–Cr bond distances ranging from 2.84–2.87 Å. In the third Ta site, Ta is bonded in a 1-coordinate geometry to three equivalent Ta, twelve Cr, and one Si atom. There are a spread of Ta–Cr bond distances ranging from 2.84–2.89 Å. The Ta–Si bond length is 2.94 Å. There are four inequivalent Cr sites. In the first Cr site, Cr is bonded to three equivalent Ta, six Cr, and three equivalent Si atoms to form CrTa3Cr6Si3 cuboctahedra that share corners with twelve CrTa4Cr6Si2 cuboctahedra, edges with six equivalent CrTa3Cr6Si3 cuboctahedra, and faces with twenty CrTa6Cr6 cuboctahedra. There are three shorter (2.42 Å) and three longer (2.44 Å) Cr–Cr bond lengths. All Cr–Si bond lengths are 2.84 Å. In the second Cr site, Cr is bonded to six Ta and six Cr atoms to form CrTa6Cr6 cuboctahedra that share corners with twelve CrTa4Cr6Si2 cuboctahedra, edges with six equivalent CrTa6Cr6 cuboctahedra, and faces with twenty CrTa3Cr6Si3 cuboctahedra. All Cr–Cr bond lengths are 2.47 Å. In the third Cr site, Cr is bonded to four Ta, six Cr, and two equivalent Si atoms to form CrTa4Cr6Si2 cuboctahedra that share corners with eighteen CrTa3Cr6Si3 cuboctahedra, edges with six CrTa5Cr6Si cuboctahedra, and faces with eighteen CrTa3Cr6Si3 cuboctahedra. There are two shorter (2.38 Å) and two longer (2.46 Å) Cr–Cr bond lengths. Both Cr–Si bond lengths are 2.83 Å. In the fourth Cr site, Cr is bonded to five Ta, six Cr, and one Si atom to form CrTa5Cr6Si cuboctahedra that share corners with eighteen CrTa3Cr6Si3 cuboctahedra, edges with six CrTa5Cr6Si cuboctahedra, and faces with eighteen CrTa3Cr6Si3 cuboctahedra. There are two shorter (2.35 Å) and two longer (2.49 Å) Cr–Cr bond lengths. The Cr–Si bond length is 2.82 Å. Si is bonded in a 10-coordinate geometry to four Ta and twelve Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3AlCr8 by Materials Project

Nb3Cr8Al is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 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 one Nb, twelve Cr, and three equivalent Al atoms. The Nb–Nb bond length is 3.06 Å. There are a spread of Nb–Cr bond distances ranging from 2.81–2.88 Å. All Nb–Al bond lengths are 2.97 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Cr atoms. All Nb–Nb bond lengths are 2.98 Å. There are six shorter (2.86 Å) and six longer (2.88 Å) Nb–Cr bond lengths. In the third Nb site, Nb is bonded in a 12-coordinate geometry to three equivalent Nb, twelve Cr, and one Al atom. There are nine shorter (2.86 Å) and three longer (2.88 Å) Nb–Cr bond lengths. The Nb–Al bond length is 2.98 Å. There are four inequivalent Cr sites. In the first Cr site, Cr is bonded to three equivalent Nb, six Cr, and three equivalent Al atoms to form CrNb3Al3Cr6 cuboctahedra that share corners with twelve CrNb4Al2Cr6 cuboctahedra, edges with six equivalent CrNb3Al3Cr6 cuboctahedra, and faces with twenty CrNb6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.45 Å. All Cr–Al bond lengths are 2.86 Å. In the second Cr site, Cr is bonded to six Nb and six Cr atoms to form CrNb6Cr6 cuboctahedra that share corners with twelve CrNb4Al2Cr6 cuboctahedra, edges with six equivalent CrNb6Cr6 cuboctahedra, and faces with twenty CrNb3Al3Cr6 cuboctahedra. There are three shorter (2.46 Å) and three longer (2.48 Å) Cr–Cr bond lengths. In the third Cr site, Cr is bonded to four Nb, six Cr, and two equivalent Al atoms to form CrNb4Al2Cr6 cuboctahedra that share corners with eighteen CrNb3Al3Cr6 cuboctahedra, edges with six CrNb5AlCr6 cuboctahedra, and faces with eighteen CrNb3Al3Cr6 cuboctahedra. There are two shorter (2.41 Å) and two longer (2.47 Å) Cr–Cr bond lengths. Both Cr–Al bond lengths are 2.85 Å. In the fourth Cr site, Cr is bonded to five Nb, six Cr, and one Al atom to form CrNb5AlCr6 cuboctahedra that share corners with eighteen CrNb3Al3Cr6 cuboctahedra, edges with six CrNb5AlCr6 cuboctahedra, and faces with eighteen CrNb3Al3Cr6 cuboctahedra. There are two shorter (2.38 Å) and two longer (2.49 Å) Cr–Cr bond lengths. The Cr–Al bond length is 2.85 Å. Al is bonded in a 12-coordinate geometry to four Nb and twelve Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3AlCr8 by Materials Project

Ta3Cr8Al is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to one Ta, twelve Cr, and three equivalent Al atoms. The Ta–Ta bond length is 3.04 Å. There are a spread of Ta–Cr bond distances ranging from 2.82–2.87 Å. All Ta–Al bond lengths are 2.97 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Cr atoms. All Ta–Ta bond lengths are 2.98 Å. There are six shorter (2.85 Å) and six longer (2.87 Å) Ta–Cr bond lengths. In the third Ta site, Ta is bonded in a 12-coordinate geometry to three equivalent Ta, twelve Cr, and one Al atom. There are three shorter (2.85 Å) and nine longer (2.86 Å) Ta–Cr bond lengths. The Ta–Al bond length is 2.98 Å. There are four inequivalent Cr sites. In the first Cr site, Cr is bonded to three equivalent Ta, six Cr, and three equivalent Al atoms to form CrTa3Al3Cr6 cuboctahedra that share corners with twelve CrTa4Al2Cr6 cuboctahedra, edges with six equivalent CrTa3Al3Cr6 cuboctahedra, and faces with twenty CrTa6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.45 Å. All Cr–Al bond lengths are 2.85 Å. In the second Cr site, Cr is bonded to six Ta and six Cr atoms to form CrTa6Cr6 cuboctahedra that share corners with twelve CrTa4Al2Cr6 cuboctahedra, edges with six equivalent CrTa6Cr6 cuboctahedra, and faces with twenty CrTa3Al3Cr6 cuboctahedra. There are three shorter (2.46 Å) and three longer (2.48 Å) Cr–Cr bond lengths. In the third Cr site, Cr is bonded to four Ta, six Cr, and two equivalent Al atoms to form CrTa4Al2Cr6 cuboctahedra that share corners with eighteen CrTa3Al3Cr6 cuboctahedra, edges with six CrTa5AlCr6 cuboctahedra, and faces with eighteen CrTa3Al3Cr6 cuboctahedra. There are two shorter (2.39 Å) and two longer (2.47 Å) Cr–Cr bond lengths. Both Cr–Al bond lengths are 2.85 Å. In the fourth Cr site, Cr is bonded to five Ta, six Cr, and one Al atom to form CrTa5AlCr6 cuboctahedra that share corners with eighteen CrTa3Al3Cr6 cuboctahedra, edges with six CrTa5AlCr6 cuboctahedra, and faces with eighteen CrTa3Al3Cr6 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.49 Å) Cr–Cr bond lengths. The Cr–Al bond length is 2.85 Å. Al is bonded in a 6-coordinate geometry to four Ta and twelve Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbCrNi by Materials Project

CrNiNb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, seven Cr, and five Ni atoms. There are one shorter (2.96 Å) and three longer (2.98 Å) Nb–Nb bond lengths. There are a spread of Nb–Cr bond distances ranging from 2.82–2.92 Å. There are a spread of Nb–Ni bond distances ranging from 2.81–2.85 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, five Cr, and seven Ni atoms. There are one shorter (2.96 Å) and one longer (2.99 Å) Nb–Nb bond lengths. There are a spread of Nb–Cr bond distances ranging from 2.81–2.94 Å. There are a spread of Nb–Ni bond distances ranging from 2.82–2.90 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, five Cr, and seven Ni atoms. There are one shorter (2.96 Å) and two longer (2.98 Å) Nb–Nb bond lengths. There are a spread of Nb–Cr bond distances ranging from 2.81–2.94 Å. There are a spread of Nb–Ni bond distances ranging from 2.82–2.90 Å. In the fourth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, seven Cr, and five Ni atoms. The Nb–Nb bond length is 2.96 Å. There are a spread of Nb–Cr bond distances ranging from 2.82–2.92 Å. There are a spread of Nb–Ni bond distances ranging from 2.81–2.85 Å. In the fifth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, seven Cr, and five Ni atoms. All Nb–Nb bond lengths are 2.98 Å. There are a spread of Nb–Cr bond distances ranging from 2.82–2.92 Å. There are a spread of Nb–Ni bond distances ranging from 2.81–2.85 Å. In the sixth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, five Cr, and seven Ni atoms. There are two shorter (2.98 Å) and one longer (2.99 Å) Nb–Nb bond lengths. There are a spread of Nb–Cr bond distances ranging from 2.81–2.94 Å. There are a spread of Nb–Ni bond distances ranging from 2.82–2.90 Å. In the seventh Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, seven Cr, and five Ni atoms. There are a spread of Nb–Cr bond distances ranging from 2.82–2.92 Å. There are a spread of Nb–Ni bond distances ranging from 2.81–2.85 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six Nb, two equivalent Cr, and four Ni atoms to form distorted CrNb6Cr2Ni4 cuboctahedra that share corners with four equivalent CrNb6Cr4Ni2 cuboctahedra, corners with eight NiNb6Cr6 cuboctahedra, edges with six equivalent CrNb6Cr2Ni4 cuboctahedra, faces with eight CrNb6Cr2Ni4 cuboctahedra, and faces with twelve NiNb6Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.40 Å. There are a spread of Cr–Ni bond distances ranging from 2.43–2.47 Å. In the second Cr site, Cr is bonded to six Nb, four Cr, and two equivalent Ni atoms to form distorted CrNb6Cr4Ni2 cuboctahedra that share corners with eight CrNb6Cr2Ni4 cuboctahedra, corners with ten NiNb6Cr2Ni4 cuboctahedra, edges with two equivalent CrNb6Cr4Ni2 cuboctahedra, edges with four equivalent NiNb6Cr2Ni4 cuboctahedra, faces with eight NiNb6Cr6 cuboctahedra, and faces with ten CrNb6Cr2Ni4 cuboctahedra. There are one shorter (2.39 Å) and one longer (2.41 Å) Cr–Cr bond lengths. There are one shorter (2.40 Å) and one longer (2.51 Å) Cr–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Nb and six Cr atoms to form NiNb6Cr6 cuboctahedra that share corners with four equivalent CrNb6Cr2Ni4 cuboctahedra, corners with fourteen NiNb6Cr6 cuboctahedra, edges with six NiNb6Cr6 cuboctahedra, faces with four equivalent NiNb6Cr2Ni4 cuboctahedra, and faces with fourteen CrNb6Cr2Ni4 cuboctahedra. In the second Ni site, Ni is bonded to six Nb, two equivalent Cr, and four Ni atoms to form distorted NiNb6Cr2Ni4 cuboctahedra that share corners with eight NiNb6Cr6 cuboctahedra, corners with ten CrNb6Cr2Ni4 cuboctahedra, edges with two equivalent NiNb6Cr2Ni4 cuboctahedra, edges with four equivalent CrNb6Cr4Ni2 cuboctahedra, faces with eight CrNb6Cr2Ni4 cuboctahedra, and faces with ten NiNb6Cr6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.37–2.48 Å. In the third Ni site, Ni is bonded to six Nb, two equivalent Cr, and four equivalent Ni atoms to form distorted NiNb6Cr2Ni4 cuboctahedra that share corners with six NiNb6Cr6 cuboctahedra, corners with twelve CrNb6Cr2Ni4 cuboctahedra, edges with six NiNb6Cr6 cuboctahedra, faces with eight equivalent NiNb6Cr2Ni4 cuboctahedra, and faces with ten CrNb6Cr2Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VCrCo by Materials Project

CrCoV is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent V sites. In the first V site, V is bonded in a 7-coordinate geometry to four V, five Cr, and seven Co atoms. There are a spread of V–V bond distances ranging from 2.81–2.87 Å. There are a spread of V–Cr bond distances ranging from 2.74–2.78 Å. There are a spread of V–Co bond distances ranging from 2.66–2.77 Å. In the second V site, V is bonded in a 5-coordinate geometry to four V, seven Cr, and five Co atoms. There are two shorter (2.87 Å) and one longer (2.95 Å) V–V bond lengths. There are a spread of V–Cr bond distances ranging from 2.72–2.77 Å. There are a spread of V–Co bond distances ranging from 2.71–2.75 Å. In the third V site, V is bonded in a 5-coordinate geometry to four V, seven Cr, and five Co atoms. There are one shorter (2.81 Å) and two longer (2.87 Å) V–V bond lengths. There are a spread of V–Cr bond distances ranging from 2.72–2.77 Å. There are a spread of V–Co bond distances ranging from 2.71–2.75 Å. In the fourth V site, V is bonded in a 7-coordinate geometry to four V, five Cr, and seven Co atoms. There are one shorter (2.81 Å) and one longer (2.85 Å) V–V bond lengths. There are a spread of V–Cr bond distances ranging from 2.74–2.78 Å. There are a spread of V–Co bond distances ranging from 2.66–2.77 Å. In the fifth V site, V is bonded in a 5-coordinate geometry to four V, seven Cr, and five Co atoms. The V–V bond length is 2.95 Å. There are a spread of V–Cr bond distances ranging from 2.72–2.77 Å. There are a spread of V–Co bond distances ranging from 2.71–2.75 Å. In the sixth V site, V is bonded in a 5-coordinate geometry to four V, seven Cr, and five Co atoms. There are one shorter (2.81 Å) and two longer (2.87 Å) V–V bond lengths. There are a spread of V–Cr bond distances ranging from 2.72–2.77 Å. There are a spread of V–Co bond distances ranging from 2.71–2.75 Å. In the seventh V site, V is bonded in a 7-coordinate geometry to four V, five Cr, and seven Co atoms. There are a spread of V–Cr bond distances ranging from 2.74–2.78 Å. There are a spread of V–Co bond distances ranging from 2.66–2.77 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to six V and six Co atoms. There are a spread of Cr–Co bond distances ranging from 2.22–2.40 Å. In the second Cr site, Cr is bonded to six V, four Cr, and two equivalent Co atoms to form distorted CrV6Cr4Co2 cuboctahedra that share corners with four equivalent CrV6Cr4Co2 cuboctahedra, corners with ten CoV6Cr4Co2 cuboctahedra, edges with two equivalent CrV6Cr4Co2 cuboctahedra, edges with four equivalent CoV6Cr2Co4 cuboctahedra, faces with eight CrV6Cr4Co2 cuboctahedra, and faces with eight CoV6Cr4Co2 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.23–2.40 Å. Both Cr–Co bond lengths are 2.42 Å. In the third Cr site, Cr is bonded to six V, four equivalent Cr, and two equivalent Co atoms to form distorted CrV6Cr4Co2 cuboctahedra that share corners with four equivalent CrV6Cr4Co2 cuboctahedra, corners with twelve CoV6Cr4Co2 cuboctahedra, edges with two equivalent CrV6Cr4Co2 cuboctahedra, faces with eight equivalent CrV6Cr4Co2 cuboctahedra, and faces with ten CoV6Cr4Co2 cuboctahedra. Both Cr–Co bond lengths are 2.41 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six V, four Cr, and two equivalent Co atoms to form CoV6Cr4Co2 cuboctahedra that share corners with four equivalent CoV6Cr2Co4 cuboctahedra, corners with six CrV6Cr4Co2 cuboctahedra, edges with six equivalent CoV6Cr4Co2 cuboctahedra, faces with eight CoV6Cr4Co2 cuboctahedra, and faces with nine CrV6Cr4Co2 cuboctahedra. Both Co–Co bond lengths are 2.35 Å. In the second Co site, Co is bonded to six V, two equivalent Cr, and four Co atoms to form distorted CoV6Cr2Co4 cuboctahedra that share corners with eight CoV6Cr4Co2 cuboctahedra, corners with ten CrV6Cr4Co2 cuboctahedra, edges with two equivalent CoV6Cr2Co4 cuboctahedra, edges with four equivalent CrV6Cr4Co2 cuboctahedra, faces with four CrV6Cr4Co2 cuboctahedra, and faces with ten CoV6Cr4Co2 cuboctahedra. There are one shorter (2.30 Å) and one longer (2.38 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScMnCr by Materials Project

ScCrMn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, seven Cr, and five Mn atoms. There are three shorter (3.05 Å) and one longer (3.06 Å) Sc–Sc bond lengths. There are four shorter (2.92 Å) and three longer (2.93 Å) Sc–Cr bond lengths. There are a spread of Sc–Mn bond distances ranging from 2.83–2.93 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, five Cr, and seven Mn atoms. There are one shorter (2.94 Å) and two longer (3.05 Å) Sc–Sc bond lengths. There are a spread of Sc–Cr bond distances ranging from 2.89–2.93 Å. There are three shorter (2.89 Å) and four longer (2.90 Å) Sc–Mn bond lengths. In the third Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, five Cr, and seven Mn atoms. All Sc–Sc bond lengths are 3.05 Å. There are a spread of Sc–Cr bond distances ranging from 2.89–2.93 Å. There are three shorter (2.89 Å) and four longer (2.90 Å) Sc–Mn bond lengths. In the fourth Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, seven Cr, and five Mn atoms. Both Sc–Sc bond lengths are 3.05 Å. There are four shorter (2.92 Å) and three longer (2.93 Å) Sc–Cr bond lengths. There are a spread of Sc–Mn bond distances ranging from 2.83–2.93 Å. In the fifth Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, seven Cr, and five Mn atoms. There are one shorter (3.05 Å) and one longer (3.06 Å) Sc–Sc bond lengths. There are four shorter (2.92 Å) and three longer (2.93 Å) Sc–Cr bond lengths. There are a spread of Sc–Mn bond distances ranging from 2.83–2.93 Å. In the sixth Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, five Cr, and seven Mn atoms. The Sc–Sc bond length is 2.94 Å. There are a spread of Sc–Cr bond distances ranging from 2.89–2.93 Å. There are three shorter (2.89 Å) and four longer (2.90 Å) Sc–Mn bond lengths. In the seventh Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, five Cr, and seven Mn atoms. There are a spread of Sc–Cr bond distances ranging from 2.89–2.93 Å. There are three shorter (2.89 Å) and four longer (2.90 Å) Sc–Mn bond lengths. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six Sc, two equivalent Cr, and four Mn atoms to form CrSc6Mn4Cr2 cuboctahedra that share corners with four equivalent CrSc6Mn2Cr4 cuboctahedra, corners with eight MnSc6Cr6 cuboctahedra, edges with six equivalent CrSc6Mn4Cr2 cuboctahedra, faces with eight CrSc6Mn4Cr2 cuboctahedra, and faces with twelve MnSc6Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.51 Å. There are a spread of Cr–Mn bond distances ranging from 2.45–2.50 Å. In the second Cr site, Cr is bonded to six Sc, four Cr, and two equivalent Mn atoms to form CrSc6Mn2Cr4 cuboctahedra that share corners with eight CrSc6Mn4Cr2 cuboctahedra, corners with ten MnSc6Mn4Cr2 cuboctahedra, edges with two equivalent CrSc6Mn2Cr4 cuboctahedra, edges with four equivalent MnSc6Mn4Cr2 cuboctahedra, faces with eight MnSc6Cr6 cuboctahedra, and faces with ten CrSc6Mn4Cr2 cuboctahedra. There are one shorter (2.45 Å) and one longer (2.54 Å) Cr–Cr bond lengths. There are one shorter (2.43 Å) and one longer (2.55 Å) Cr–Mn bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six Sc and six Cr atoms to form MnSc6Cr6 cuboctahedra that share corners with four equivalent CrSc6Mn4Cr2 cuboctahedra, corners with fourteen MnSc6Cr6 cuboctahedra, edges with six MnSc6Cr6 cuboctahedra, faces with four equivalent MnSc6Mn4Cr2 cuboctahedra, and faces with fourteen CrSc6Mn4Cr2 cuboctahedra. In the second Mn site, Mn is bonded to six Sc, two equivalent Cr, and four Mn atoms to form MnSc6Mn4Cr2 cuboctahedra that share corners with eight MnSc6Cr6 cuboctahedra, corners with ten CrSc6Mn4Cr2 cuboctahedra, edges with two equivalent MnSc6Mn4Cr2 cuboctahedra, edges with four equivalent CrSc6Mn2Cr4 cuboctahedra, faces with eight CrSc6Mn4Cr2 cuboctahedra, and faces with ten MnSc6Cr6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.43–2.56 Å. In the third Mn site, Mn is bonded to six Sc, two equivalent Cr, and four equivalent Mn atoms to form MnSc6Mn4Cr2 cuboctahedra that share corners with six MnSc6Cr6 cuboctahedra, corners with twelve CrSc6Mn4Cr2 cuboctahedra, edges with six MnSc6Cr6 cuboctahedra, faces with eight equivalent MnSc6Mn4Cr2 cuboctahedra, and faces with ten CrSc6Mn4Cr2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTi(CrFe)2 by Materials Project

ZrTi(CrFe)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to three equivalent Zr, one Ti, five Cr, and seven Fe atoms. There are two shorter (3.04 Å) and one longer (3.06 Å) Zr–Zr bond lengths. The Zr–Ti bond length is 2.94 Å. There are a spread of Zr–Cr bond distances ranging from 2.90–2.97 Å. There are a spread of Zr–Fe bond distances ranging from 2.86–2.96 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr, one Ti, seven Cr, and five Fe atoms. The Zr–Ti bond length is 2.99 Å. There are a spread of Zr–Cr bond distances ranging from 2.88–2.92 Å. There are a spread of Zr–Fe bond distances ranging from 2.89–2.93 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to one Zr, three equivalent Ti, seven Cr, and five Fe atoms. There are two shorter (2.99 Å) and one longer (3.00 Å) Ti–Ti bond lengths. There are a spread of Ti–Cr bond distances ranging from 2.86–2.91 Å. There are a spread of Ti–Fe bond distances ranging from 2.75–2.86 Å. In the second Ti site, Ti is bonded in a 1-coordinate geometry to one Zr, three equivalent Ti, five Cr, and seven Fe atoms. There are a spread of Ti–Cr bond distances ranging from 2.73–2.90 Å. There are a spread of Ti–Fe bond distances ranging from 2.76–2.88 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Ti, two equivalent Cr, and four Fe atoms to form distorted CrTi6Cr2Fe4 cuboctahedra that share corners with four equivalent CrZr3Ti3Cr4Fe2 cuboctahedra, corners with eight FeZr3Ti3Cr6 cuboctahedra, edges with six equivalent CrTi6Cr2Fe4 cuboctahedra, faces with eight CrZr6Cr2Fe4 cuboctahedra, and faces with twelve FeZr3Ti3Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.40 Å. There are a spread of Cr–Fe bond distances ranging from 2.40–2.42 Å. In the second Cr site, Cr is bonded to six Zr, two equivalent Cr, and four Fe atoms to form CrZr6Cr2Fe4 cuboctahedra that share corners with four equivalent CrZr3Ti3Cr4Fe2 cuboctahedra, corners with eight FeZr3Ti3Cr6 cuboctahedra, edges with six equivalent CrZr6Cr2Fe4 cuboctahedra, faces with eight CrTi6Cr2Fe4 cuboctahedra, and faces with twelve FeZr3Ti3Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.51 Å. There are three shorter (2.51 Å) and one longer (2.53 Å) Cr–Fe bond lengths. In the third Cr site, Cr is bonded to three Zr, three Ti, four Cr, and two equivalent Fe atoms to form distorted CrZr3Ti3Cr4Fe2 cuboctahedra that share corners with eight CrTi6Cr2Fe4 cuboctahedra, corners with ten FeZr3Ti3Cr2Fe4 cuboctahedra, edges with two equivalent CrZr3Ti3Cr4Fe2 cuboctahedra, edges with four equivalent FeZr3Ti3Cr2Fe4 cuboctahedra, faces with eight FeZr3Ti3Cr6 cuboctahedra, and faces with ten CrTi6Cr2Fe4 cuboctahedra. There are one shorter (2.40 Å) and one longer (2.51 Å) Cr–Cr bond lengths. There are one shorter (2.41 Å) and one longer (2.55 Å) Cr–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to three Zr, three Ti, and six Cr atoms to form FeZr3Ti3Cr6 cuboctahedra that share corners with four CrTi6Cr2Fe4 cuboctahedra, corners with fourteen FeZr3Ti3Cr6 cuboctahedra, edges with six FeZr3Ti3Cr6 cuboctahedra, faces with four equivalent FeZr3Ti3Cr2Fe4 cuboctahedra, and faces with fourteen CrTi6Cr2Fe4 cuboctahedra. In the second Fe site, Fe is bonded to three Zr, three Ti, two Cr, and four Fe atoms to form distorted FeZr3Ti3Cr2Fe4 cuboctahedra that share corners with eight FeZr3Ti3Cr6 cuboctahedra, corners with ten CrTi6Cr2Fe4 cuboctahedra, edges with two equivalent FeZr3Ti3Cr2Fe4 cuboctahedra, edges with four equivalent CrZr3Ti3Cr4Fe2 cuboctahedra, faces with eight CrTi6Cr2Fe4 cuboctahedra, and faces with ten FeZr3Ti3Cr6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.52 Å. In the third Fe site, Fe is bonded to three Zr, three Ti, two Cr, and four equivalent Fe atoms to form distorted FeZr3Ti3Cr2Fe4 cuboctahedra that share corners with six FeZr3Ti3Cr6 cuboctahedra, corners with twelve CrTi6Cr2Fe4 cuboctahedra, edges with six FeZr3Ti3Cr6 cuboctahedra, faces with eight equivalent FeZr3Ti3Cr2Fe4 cuboctahedra, and faces with ten CrTi6Cr2Fe4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr6O11 by Materials Project

Cr6O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Cr+3.67+ sites. In the first Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cr–O bond distances ranging from 1.93–1.96 Å. In the second Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Cr–O bond distances ranging from 1.93–1.97 Å. In the third Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form a mixture of edge, face, and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Cr–O bond distances ranging from 1.91–2.11 Å. In the fourth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Cr–O bond distances ranging from 1.90–2.06 Å. In the fifth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Cr–O bond distances ranging from 1.94–2.06 Å. In the sixth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Cr–O bond distances ranging from 1.91–2.09 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Cr+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.67+ atoms. In the fifth O2- site, O2- is bonded to four Cr+3.67+ atoms to form a mixture of edge and corner-sharing OCr4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.67+ atoms. In the ninth O2- site, O2- is bonded to four Cr+3.67+ atoms to form distorted edge-sharing OCr4 trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.67+ atoms. In the eleventh O2- site, O2- is bonded to four Cr+3.67+ atoms to form a mixture of edge and corner-sharing OCr4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiMnCr by Materials Project

TiCrMn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, seven Cr, and five Mn atoms. There are three shorter (2.94 Å) and one longer (2.97 Å) Ti–Ti bond lengths. There are a spread of Ti–Cr bond distances ranging from 2.82–2.84 Å. There are a spread of Ti–Mn bond distances ranging from 2.77–2.82 Å. In the second Ti site, Ti is bonded in a 5-coordinate geometry to four Ti, five Cr, and seven Mn atoms. There are one shorter (2.91 Å) and one longer (2.94 Å) Ti–Ti bond lengths. There are three shorter (2.81 Å) and two longer (2.82 Å) Ti–Cr bond lengths. There are five shorter (2.81 Å) and two longer (2.82 Å) Ti–Mn bond lengths. In the third Ti site, Ti is bonded in a 5-coordinate geometry to four Ti, five Cr, and seven Mn atoms. All Ti–Ti bond lengths are 2.94 Å. There are three shorter (2.81 Å) and two longer (2.82 Å) Ti–Cr bond lengths. There are five shorter (2.81 Å) and two longer (2.82 Å) Ti–Mn bond lengths. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, seven Cr, and five Mn atoms. The Ti–Ti bond length is 2.94 Å. There are a spread of Ti–Cr bond distances ranging from 2.82–2.84 Å. There are a spread of Ti–Mn bond distances ranging from 2.77–2.82 Å. In the fifth Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, seven Cr, and five Mn atoms. There are two shorter (2.94 Å) and one longer (2.97 Å) Ti–Ti bond lengths. There are a spread of Ti–Cr bond distances ranging from 2.82–2.84 Å. There are a spread of Ti–Mn bond distances ranging from 2.77–2.82 Å. In the sixth Ti site, Ti is bonded in a 5-coordinate geometry to four Ti, five Cr, and seven Mn atoms. The Ti–Ti bond length is 2.91 Å. There are three shorter (2.81 Å) and two longer (2.82 Å) Ti–Cr bond lengths. There are five shorter (2.81 Å) and two longer (2.82 Å) Ti–Mn bond lengths. In the seventh Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, seven Cr, and five Mn atoms. Both Ti–Ti bond lengths are 2.94 Å. There are a spread of Ti–Cr bond distances ranging from 2.82–2.84 Å. There are a spread of Ti–Mn bond distances ranging from 2.77–2.82 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six Ti, two equivalent Cr, and four Mn atoms to form distorted CrTi6Mn4Cr2 cuboctahedra that share corners with four equivalent CrTi6Mn2Cr4 cuboctahedra, corners with eight MnTi6Cr6 cuboctahedra, edges with six equivalent CrTi6Mn4Cr2 cuboctahedra, faces with eight CrTi6Mn4Cr2 cuboctahedra, and faces with twelve MnTi6Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.46 Å. There are a spread of Cr–Mn bond distances ranging from 2.39–2.45 Å. In the second Cr site, Cr is bonded to six Ti, four Cr, and two equivalent Mn atoms to form distorted CrTi6Mn2Cr4 cuboctahedra that share corners with eight CrTi6Mn4Cr2 cuboctahedra, corners with ten MnTi6Mn4Cr2 cuboctahedra, edges with two equivalent CrTi6Mn2Cr4 cuboctahedra, edges with four equivalent MnTi6Mn4Cr2 cuboctahedra, faces with eight MnTi6Cr6 cuboctahedra, and faces with ten CrTi6Mn4Cr2 cuboctahedra. There are one shorter (2.36 Å) and one longer (2.45 Å) Cr–Cr bond lengths. There are one shorter (2.35 Å) and one longer (2.46 Å) Cr–Mn bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six Ti and six Cr atoms to form distorted MnTi6Cr6 cuboctahedra that share corners with four equivalent CrTi6Mn4Cr2 cuboctahedra, corners with fourteen MnTi6Cr6 cuboctahedra, edges with six MnTi6Cr6 cuboctahedra, faces with four equivalent MnTi6Mn4Cr2 cuboctahedra, and faces with fourteen CrTi6Mn4Cr2 cuboctahedra. In the second Mn site, Mn is bonded to six Ti, two equivalent Cr, and four Mn atoms to form distorted MnTi6Mn4Cr2 cuboctahedra that share corners with eight MnTi6Cr6 cuboctahedra, corners with ten CrTi6Mn4Cr2 cuboctahedra, edges with two equivalent MnTi6Mn4Cr2 cuboctahedra, edges with four equivalent CrTi6Mn2Cr4 cuboctahedra, faces with eight CrTi6Mn4Cr2 cuboctahedra, and faces with ten MnTi6Cr6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.32–2.49 Å. In the third Mn site, Mn is bonded to six Ti, two equivalent Cr, and four equivalent Mn atoms to form distorted MnTi6Mn4Cr2 cuboctahedra that share corners with six MnTi6Cr6 cuboctahedra, corners with twelve CrTi6Mn4Cr2 cuboctahedra, edges with six MnTi6Cr6 cuboctahedra, faces with eight equivalent MnTi6Mn4Cr2 cuboctahedra, and faces with ten CrTi6Mn4Cr2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8Li3Cr4O16 by Materials Project

K8Li3Cr4O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.00 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.10 Å. In the third K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.65–2.88 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.16 Å. In the fifth K1+ site, K1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.08 Å. In the sixth K1+ site, K1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.61–2.98 Å. In the seventh K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.08 Å. In the eighth K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 pentagonal pyramids that share corners with three LiO4 tetrahedra and corners with six CrO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.77–2.98 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent CrO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.13 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one KO6 pentagonal pyramid, corners with two equivalent CrO4 tetrahedra, and an edgeedge with one CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.22 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent KO6 pentagonal pyramids, corners with two equivalent CrO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.10 Å. There are four inequivalent Cr+5.25+ sites. In the first Cr+5.25+ site, Cr+5.25+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent KO6 pentagonal pyramids, corners with two equivalent LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.70–1.75 Å. In the second Cr+5.25+ site, Cr+5.25+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent KO6 pentagonal pyramids and an edgeedge with one LiO4 tetrahedra. There is three shorter (1.66 Å) and one longer (1.68 Å) Cr–O bond length. In the third Cr+5.25+ site, Cr+5.25+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one KO6 pentagonal pyramid and corners with two equivalent LiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.72–1.76 Å. In the fourth Cr+5.25+ site, Cr+5.25+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one KO6 pentagonal pyramid, corners with two equivalent LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.70–1.75 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Li1+, and one Cr+5.25+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Li1+, and one Cr+5.25+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Li1+, and one Cr+5.25+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr+5.25+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Li1+, and one Cr+5.25+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Li1+, and one Cr+5.25+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Cr+5.25+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Li1+, and one Cr+5.25+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+, two Li1+, and one Cr+5.25+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr+5.25+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Cr+5.25+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Cr+5.25+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Cr+5.25+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Li1+, and one Cr+5.25+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Li1+, and one Cr+5.25+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Li1+, and one Cr+5.25+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8Li9Cr4O16 by Materials Project

K8Li9Cr4O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.63–2.98 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.16 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.01 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.86 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.78–2.89 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.01 Å. In the seventh K1+ site, K1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.72 Å) and one longer (2.98 Å) K–O bond lengths. In the eighth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.02 Å. There are nine 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 CrO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.17 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 1.92–2.19 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent CrO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.99–2.18 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with two CrO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.06 Å. In the fifth 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 1.96–2.34 Å. In the sixth 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 1.88–2.37 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CrO4 tetrahedra, an edgeedge with one CrO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent CrO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.00–2.06 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two CrO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.21 Å. There are four inequivalent Cr+3.75+ sites. In the first Cr+3.75+ site, Cr+3.75+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four LiO4 trigonal pyramids and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Cr–O bond distances ranging from 1.81–1.83 Å. In the second Cr+3.75+ site, Cr+3.75+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two LiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.80–1.83 Å. In the third Cr+3.75+ site, Cr+3.75+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Cr–O bond distances ranging from 1.80–1.84 Å. In the fourth Cr+3.75+ site, Cr+3.75+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two LiO4 trigonal pyramids. There are a spread of Cr–O bond distances ranging from 1.90–1.95 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, two Li1+, and one Cr+3.75+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, two Li1+, and one Cr+3.75+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, three Li1+, and one Cr+3.75+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Li1+, and one Cr+3.75+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, three Li1+, and one Cr+3.75+ atom. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to three K1+, three Li1+, and one Cr+3.75+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three K1+, two Li1+, and one Cr+3.75+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two K1+, three Li1+, and one Cr+3.75+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two K1+, three Li1+, and one Cr+3.75+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three K1+, two Li1+, and one Cr+3.75+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, two Li1+, and one Cr+3.75+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, two Li1+, and one Cr+3.75+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Li1+, and one Cr+3.75+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, three Li1+, and one Cr+3.75+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three K1+, two Li1+, and one Cr+3.75+ atom. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, two Li1+, and one Cr+3.75+ atom.

36 MATERIALS SCIENCE↗