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Materials Data on Cr11Ni40Mo9 by Materials Project

Mo9Cr11Ni40 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Mo sites. In the first 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 NiCr5Ni7 cuboctahedra, edges with five MoCr2Ni10 cuboctahedra, edges with seven CrCrNi10Mo cuboctahedra, edges with twelve NiCrNi7Mo4 cuboctahedra, a faceface with one CrNi10Mo2 cuboctahedra, faces with three MoCrNi10Mo cuboctahedra, and faces with fourteen NiCr3Ni7Mo2 cuboctahedra. The Mo–Mo bond length is 2.59 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 second Mo site, Mo is bonded to two Cr and ten Ni atoms to form MoCr2Ni10 cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr5Ni7 cuboctahedra, edges with four MoCrNi10Mo cuboctahedra, edges with eight CrCrNi10Mo cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, faces with four CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr3Ni7Mo2 cuboctahedra. There are one shorter (2.58 Å) and one longer (2.62 Å) Mo–Cr bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.48–2.58 Å. In the third 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 CrCr2Ni10 cuboctahedra, corners with ten NiCr5Ni7 cuboctahedra, edges with five MoCr2Ni10 cuboctahedra, edges with seven CrCrNi10Mo cuboctahedra, edges with twelve NiCr3Ni7Mo2 cuboctahedra, faces with two MoCrNi10Mo cuboctahedra, faces with two CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr5Ni7 cuboctahedra. The Mo–Mo bond length is 2.59 Å. The Mo–Cr bond length is 2.56 Å. There are a spread of Mo–Ni bond distances ranging from 2.52–2.65 Å. In the fourth Mo site, Mo is bonded to two Mo and ten Ni atoms to form MoNi10Mo2 cuboctahedra that share corners with two CrCrNi10Mo cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with five CrCrNi10Mo cuboctahedra, edges with seven MoCrNi10Mo cuboctahedra, edges with twelve NiCrNi7Mo4 cuboctahedra, faces with two MoCrNi10Mo cuboctahedra, faces with two CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr3Ni7Mo2 cuboctahedra. There are a spread of Mo–Ni bond distances ranging from 2.53–2.60 Å. In the fifth Mo site, Mo is bonded to two Cr and ten Ni atoms to form MoCr2Ni10 cuboctahedra that share corners with two CrCrNi10Mo cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with five MoCr2Ni10 cuboctahedra, edges with seven CrCrNi10Mo cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, faces with four CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr3Ni7Mo2 cuboctahedra. There are one shorter (2.61 Å) and one longer (2.63 Å) Mo–Cr bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.49–2.59 Å. In the sixth 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 NiCr4Ni7Mo cuboctahedra, edges with five MoCrNi10Mo cuboctahedra, edges with seven CrCrNi10Mo cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, a faceface with one CrNi10Mo2 cuboctahedra, faces with three MoNi10Mo2 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. The Mo–Mo bond length is 2.57 Å. The Mo–Cr bond length is 2.54 Å. There are a spread of Mo–Ni bond distances ranging from 2.53–2.62 Å. In the seventh 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 NiCr3Ni7Mo2 cuboctahedra, edges with five MoCrNi10Mo cuboctahedra, edges with seven CrCrNi10Mo cuboctahedra, edges with twelve NiCrNi7Mo4 cuboctahedra, a faceface with one CrNi10Mo2 cuboctahedra, faces with three MoNi10Mo2 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. The Mo–Mo bond length is 2.58 Å. The Mo–Cr bond length is 2.51 Å. There are a spread of Mo–Ni bond distances ranging from 2.53–2.60 Å. In the eighth 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 NiCr3Ni7Mo2 cuboctahedra, edges with five CrCrNi10Mo cuboctahedra, edges with seven MoCrNi10Mo cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, faces with two MoCrNi10Mo cuboctahedra, faces with two CrNi10Mo2 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. There are a spread of Mo–Ni bond distances ranging from 2.53–2.60 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 MoCrNi10Mo cuboctahedra, a cornercorner with one CrCrNi10Mo cuboctahedra, corners with ten NiCr5Ni7 cuboctahedra, edges with five MoCrNi10Mo cuboctahedra, edges with seven CrCrNi10Mo cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, a faceface with one MoCrNi10Mo cuboctahedra, faces with three CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.62 Å) Mo–Cr bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.53–2.57 Å. There are eleven inequivalent Cr sites. In the first Cr site, Cr is bonded to one Mo, one Cr, and ten Ni atoms to form CrCrNi10Mo cuboctahedra that share a cornercorner with one MoNi10Mo2 cuboctahedra, a cornercorner with one CrCrNi10Mo cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with six MoCrNi10Mo cuboctahedra, edges with six CrCr2Ni10 cuboctahedra, edges with twelve NiCrNi7Mo4 cuboctahedra, faces with two MoCrNi10Mo cuboctahedra, faces with two CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr5Ni7 cuboctahedra. The Cr–Cr bond length is 2.46 Å. There are a spread of Cr–Ni bond distances ranging from 2.46–2.61 Å. In the second Cr site, Cr is bonded to one Mo, one Cr, and ten Ni atoms to form CrCrNi10Mo cuboctahedra that share corners with two CrCrNi10Mo cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with six MoCrNi10Mo cuboctahedra, edges with six CrCr2Ni10 cuboctahedra, edges with twelve NiCr3Ni7Mo2 cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr3Ni7Mo2 cuboctahedra. The Cr–Cr bond length is 2.48 Å. There are a spread of Cr–Ni bond distances ranging from 2.47–2.59 Å. In the third Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share corners with two MoCr2Ni10 cuboctahedra, corners with ten NiCr5Ni7 cuboctahedra, edges with five MoCrNi10Mo cuboctahedra, edges with seven CrCrNi10Mo cuboctahedra, edges with twelve NiCrNi7Mo4 cuboctahedra, faces with two MoCr2Ni10 cuboctahedra, faces with two CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr5Ni7 cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.49–2.54 Å. In the fourth Cr site, Cr is bonded to one Mo, one Cr, and ten Ni atoms to form CrCrNi10Mo cuboctahedra that share a cornercorner with one MoCr2Ni10 cuboctahedra, a cornercorner with one CrNi10Mo2 cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with six MoCrNi10Mo cuboctahedra, edges with six CrCrNi10Mo cuboctahedra, edges with twelve NiCr3Ni7Mo2 cuboctahedra, faces with two MoCr2Ni10 cuboctahedra, faces with two CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr3Ni7Mo2 cuboctahedra. The Cr–Cr bond length is 2.38 Å. There are a spread of Cr–Ni bond distances ranging from 2.48–2.60 Å. In the fifth Cr site, Cr is bonded to one Mo, one Cr, and ten Ni atoms to form CrCrNi10Mo cuboctahedra that share corners with two CrCrNi10Mo cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with five MoCr2Ni10 cuboctahedra, edges with seven CrCrNi10Mo cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr3Ni7Mo2 cuboctahedra. The Cr–Cr bond length is 2.44 Å. There are a spread of Cr–Ni bond distances ranging from 2.45–2.61 Å. In the sixth Cr site, Cr is bonded to one Mo, one Cr, and ten Ni atoms to form CrCrNi10Mo cuboctahedra that share a cornercorner with one MoCr2Ni10 cuboctahedra, a cornercorner with one CrCrNi10Mo cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with five MoCr2Ni10 cuboctahedra, edges with seven CrCrNi10Mo cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, faces with two MoCr2Ni10 cuboctahedra, faces with two CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr3Ni7Mo2 cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.47–2.60 Å. In the seventh Cr site, Cr is bonded to two Cr and ten Ni atoms to form distorted CrCr2Ni10 cuboctahedra that share a cornercorner with one MoCr2Ni10 cuboctahedra, a cornercorner with one CrCrNi10Mo cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with four MoCr2Ni10 cuboctahedra, edges with eight CrCrNi10Mo cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr5Ni7 cuboctahedra. The Cr–Cr bond length is 2.57 Å. There are a spread of Cr–Ni bond distances ranging from 2.46–2.54 Å. In the eighth Cr site, Cr is bonded to two Cr and ten Ni atoms to form distorted CrCr2Ni10 cuboctahedra that share a cornercorner with one MoCr2Ni10 cuboctahedra, a cornercorner with one CrCrNi10Mo cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with four MoCrNi10Mo cuboctahedra, edges with eight CrCrNi10Mo cuboctahedra, edges with twelve NiCrNi7Mo4 cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr5Ni7 cuboctahedra. The Cr–Cr bond length is 2.43 Å. There are a spread of Cr–Ni bond distances ranging from 2.47–2.55 Å. In the ninth Cr site, Cr is bonded to one Mo, one Cr, and ten Ni atoms to form CrCrNi10Mo cuboctahedra that share corners with two CrCrNi10Mo cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with six MoCrNi10Mo cuboctahedra, edges with six CrCrNi10Mo cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr3Ni7Mo2 cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.44–2.61 Å. In the tenth Cr site, Cr is bonded to two Mo and ten Ni atoms to form CrNi10Mo2 cuboctahedra that share corners with two MoNi10Mo2 cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with six MoCrNi10Mo cuboctahedra, edges with six CrCrNi10Mo cuboctahedra, edges with twelve NiCr2Ni7Mo3 cuboctahedra, faces with four MoCrNi10Mo cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.53–2.57 Å. In the eleventh Cr site, Cr is bonded to two Mo and ten Ni atoms to form CrNi10Mo2 cuboctahedra that share a cornercorner with one MoNi10Mo2 cuboctahedra, a cornercorner with one CrCrNi10Mo cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with five CrCrNi10Mo cuboctahedra, edges with seven MoCrNi10Mo cuboctahedra, edges with twelve NiCr2Ni7Mo3 cuboctahedra, a faceface with one CrCrNi10Mo cuboctahedra, faces with three MoNi10Mo2 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.49–2.59 Å. There are forty inequivalent Ni sites. In the first Ni site, Ni is bonded to four Mo, one Cr, and seven Ni atoms to form distorted NiCrNi7Mo4 cuboctahedra that share corners with five CrCrNi10Mo cuboctahedra, corners with seven NiCr3Ni7Mo2 cuboctahedra, edges with three MoCrNi10Mo cuboctahedra, edges with three CrCrNi10Mo cuboctahedra, edg

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te21(Mo3I11)2 by Materials Project

Te21(Mo3I11)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mo+5.67+ sites. In the first Mo+5.67+ site, Mo+5.67+ is bonded in a 5-coordinate geometry to one Mo+5.67+, three Te+0.57-, and one I1- atom. The Mo–Mo bond length is 2.22 Å. There are a spread of Mo–Te bond distances ranging from 2.70–2.90 Å. The Mo–I bond length is 2.82 Å. In the second Mo+5.67+ site, Mo+5.67+ is bonded in a 5-coordinate geometry to one Mo+5.67+, three Te+0.57-, and one I1- atom. The Mo–Mo bond length is 2.19 Å. There are a spread of Mo–Te bond distances ranging from 2.73–2.80 Å. The Mo–I bond length is 2.78 Å. In the third Mo+5.67+ site, Mo+5.67+ is bonded in a 6-coordinate geometry to five Te+0.57- and one I1- atom. There are a spread of Mo–Te bond distances ranging from 2.62–2.90 Å. The Mo–I bond length is 2.67 Å. In the fourth Mo+5.67+ site, Mo+5.67+ is bonded in a 6-coordinate geometry to five Te+0.57- and one I1- atom. There are a spread of Mo–Te bond distances ranging from 2.59–2.84 Å. The Mo–I bond length is 2.75 Å. In the fifth Mo+5.67+ site, Mo+5.67+ is bonded in a 1-coordinate geometry to one Mo+5.67+, one Te+0.57-, and one I1- atom. The Mo–Te bond length is 2.86 Å. The Mo–I bond length is 2.67 Å. In the sixth Mo+5.67+ site, Mo+5.67+ is bonded in a 5-coordinate geometry to one Mo+5.67+, three Te+0.57-, and one I1- atom. There are a spread of Mo–Te bond distances ranging from 2.62–2.90 Å. The Mo–I bond length is 2.76 Å. There are twenty-one inequivalent Te+0.57- sites. In the first Te+0.57- site, Te+0.57- is bonded in a 1-coordinate geometry to one Mo+5.67+, one Te+0.57-, and two I1- atoms. The Te–Te bond length is 2.84 Å. There are one shorter (3.95 Å) and one longer (4.20 Å) Te–I bond lengths. In the second Te+0.57- site, Te+0.57- is bonded in a 1-coordinate geometry to one Mo+5.67+ atom. In the third Te+0.57- site, Te+0.57- is bonded in a 4-coordinate geometry to one Mo+5.67+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.80–3.38 Å. In the fourth Te+0.57- site, Te+0.57- is bonded in a 1-coordinate geometry to two Mo+5.67+ and two I1- atoms. There are one shorter (2.89 Å) and one longer (3.17 Å) Te–I bond lengths. In the fifth Te+0.57- site, Te+0.57- is bonded in a 2-coordinate geometry to one Mo+5.67+ and one I1- atom. The Te–I bond length is 3.40 Å. In the sixth Te+0.57- site, Te+0.57- is bonded in a 7-coordinate geometry to one Mo+5.67+, three Te+0.57-, and three I1- atoms. There are one shorter (2.81 Å) and one longer (3.20 Å) Te–Te bond lengths. There are a spread of Te–I bond distances ranging from 3.55–4.14 Å. In the seventh Te+0.57- site, Te+0.57- is bonded in a distorted water-like geometry to two I1- atoms. There are one shorter (2.73 Å) and one longer (2.88 Å) Te–I bond lengths. In the eighth Te+0.57- site, Te+0.57- is bonded in a 4-coordinate geometry to one Mo+5.67+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.91–3.12 Å. In the ninth Te+0.57- site, Te+0.57- is bonded in a 1-coordinate geometry to one Mo+5.67+ and one I1- atom. The Te–I bond length is 3.07 Å. In the tenth Te+0.57- site, Te+0.57- is bonded in a 5-coordinate geometry to two Mo+5.67+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 3.31–3.81 Å. In the eleventh Te+0.57- site, Te+0.57- is bonded in a 1-coordinate geometry to one Mo+5.67+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.85–3.78 Å. In the twelfth Te+0.57- site, Te+0.57- is bonded in a 6-coordinate geometry to one Mo+5.67+, two Te+0.57-, and three I1- atoms. There are one shorter (2.78 Å) and one longer (3.20 Å) Te–Te bond lengths. There are a spread of Te–I bond distances ranging from 3.25–3.97 Å. In the thirteenth Te+0.57- site, Te+0.57- is bonded in a 4-coordinate geometry to one Mo+5.67+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.81–3.46 Å. In the fourteenth Te+0.57- site, Te+0.57- is bonded in a 1-coordinate geometry to one Te+0.57- and one I1- atom. The Te–Te bond length is 2.68 Å. The Te–I bond length is 2.79 Å. In the fifteenth Te+0.57- site, Te+0.57- is bonded in a 3-coordinate geometry to one Mo+5.67+, one Te+0.57-, and one I1- atom. The Te–I bond length is 3.57 Å. In the sixteenth Te+0.57- site, Te+0.57- is bonded in a 4-coordinate geometry to one Mo+5.67+, one Te+0.57-, and two I1- atoms. There are one shorter (3.31 Å) and one longer (3.82 Å) Te–I bond lengths. In the seventeenth Te+0.57- site, Te+0.57- is bonded in a 1-coordinate geometry to one Mo+5.67+ and two I1- atoms. There are one shorter (2.82 Å) and one longer (3.54 Å) Te–I bond lengths. In the eighteenth Te+0.57- site, Te+0.57- is bonded in a 5-coordinate geometry to one Mo+5.67+ and four I1- atoms. There are a spread of Te–I bond distances ranging from 2.82–3.32 Å. In the nineteenth Te+0.57- site, Te+0.57- is bonded in a 3-coordinate geometry to one Mo+5.67+, one Te+0.57-, and two I1- atoms. There are one shorter (3.27 Å) and one longer (3.91 Å) Te–I bond lengths. In the twentieth Te+0.57- site, Te+0.57- is bonded in a 1-coordinate geometry to one Te+0.57- and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.79–3.99 Å. In the twenty-first Te+0.57- site, Te+0.57- is bonded in a 1-coordinate geometry to one Mo+5.67+ and one Te+0.57- atom. There are twenty-two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Mo+5.67+ and two Te+0.57- atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Mo+5.67+ and four Te+0.57- atoms. In the third I1- site, I1- is bonded in a water-like geometry to two Te+0.57- atoms. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to two Te+0.57- atoms. In the fifth I1- site, I1- is bonded in a 1-coordinate geometry to two Te+0.57- atoms. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to two Te+0.57- atoms. In the seventh I1- site, I1- is bonded in a distorted single-bond geometry to one Te+0.57- atom. In the eighth I1- site, I1- is bonded in a 1-coordinate geometry to one Mo+5.67+ and one Te+0.57- atom. In the ninth I1- site, I1- is bonded in a 1-coordinate geometry to three Te+0.57- atoms. In the tenth I1- site, I1- is bonded in a distorted single-bond geometry to one Te+0.57- atom. In the eleventh I1- site, I1- is bonded in a 1-coordinate geometry to three Te+0.57- atoms. In the twelfth I1- site, I1- is bonded in a 2-coordinate geometry to three Te+0.57- atoms. In the thirteenth I1- site, I1- is bonded in a 7-coordinate geometry to two Te+0.57- atoms. In the fourteenth I1- site, I1- is bonded in a 1-coordinate geometry to two Te+0.57- atoms. In the fifteenth I1- site, I1- is bonded in a distorted single-bond geometry to one Mo+5.67+ atom. In the sixteenth I1- site, I1- is bonded in a 1-coordinate geometry to two Te+0.57- atoms. In the seventeenth I1- site, I1- is bonded in a 1-coordinate geometry to two Te+0.57- atoms. In the eighteenth I1- site, I1- is bonded in a 1-coordinate geometry to two Te+0.57- atoms. In the nineteenth I1- site, I1- is bonded in a 1-coordinate geometry to two Te+0.57- atoms. In the twentieth I1- site, I1- is bonded in a distorted water-like geometry to two Te+0.57- atoms. In the twenty-first I1- site, I1- is bonded in a 2-coordinate geometry to one Mo+5.67+ and two Te+0.57- atoms. In the twenty-second I1- site, I1- is bonded in a 1-coordinate geometry to one Mo+5.67+ and two Te+0.57- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiGeMo by Materials Project

MoNiGe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mo sites. In the first Mo site, Mo is bonded in a 11-coordinate geometry to four Mo, seven Ni, and five Ge atoms. There are a spread of Mo–Mo bond distances ranging from 2.63–3.08 Å. There are a spread of Mo–Ni bond distances ranging from 2.78–2.97 Å. There are a spread of Mo–Ge bond distances ranging from 2.80–2.84 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to four Mo, five Ni, and seven Ge atoms. There are one shorter (2.79 Å) and two longer (3.08 Å) Mo–Mo bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.73–2.92 Å. There are a spread of Mo–Ge bond distances ranging from 2.77–2.88 Å. In the third Mo site, Mo is bonded in a 12-coordinate geometry to four Mo, five Ni, and seven Ge atoms. There are one shorter (3.04 Å) and two longer (3.08 Å) Mo–Mo bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.73–2.92 Å. There are a spread of Mo–Ge bond distances ranging from 2.77–2.88 Å. In the fourth Mo site, Mo is bonded in a 11-coordinate geometry to four Mo, seven Ni, and five Ge atoms. Both Mo–Mo bond lengths are 3.08 Å. There are a spread of Mo–Ni bond distances ranging from 2.78–2.97 Å. There are a spread of Mo–Ge bond distances ranging from 2.80–2.84 Å. In the fifth Mo site, Mo is bonded in a 12-coordinate geometry to four Mo, five Ni, and seven Ge atoms. There are one shorter (2.79 Å) and one longer (3.04 Å) Mo–Mo bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.73–2.92 Å. There are a spread of Mo–Ge bond distances ranging from 2.77–2.88 Å. In the sixth Mo site, Mo is bonded in a 12-coordinate geometry to four Mo, five Ni, and seven Ge atoms. The Mo–Mo bond length is 3.04 Å. There are a spread of Mo–Ni bond distances ranging from 2.73–2.92 Å. There are a spread of Mo–Ge bond distances ranging from 2.77–2.88 Å. In the seventh Mo site, Mo is bonded in a 11-coordinate geometry to four Mo, seven Ni, and five Ge atoms. The Mo–Mo bond length is 2.63 Å. There are a spread of Mo–Ni bond distances ranging from 2.78–2.97 Å. There are a spread of Mo–Ge bond distances ranging from 2.80–2.84 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six Mo, two equivalent Ni, and four Ge atoms to form distorted NiNi2Ge4Mo6 cuboctahedra that share corners with four equivalent NiNi4Ge2Mo6 cuboctahedra, corners with eight GeNi6Mo6 cuboctahedra, edges with six equivalent NiNi2Ge4Mo6 cuboctahedra, faces with eight NiNi2Ge4Mo6 cuboctahedra, and faces with twelve GeNi6Mo6 cuboctahedra. Both Ni–Ni bond lengths are 2.46 Å. There are three shorter (2.34 Å) and one longer (2.39 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded to six Mo, four Ni, and two equivalent Ge atoms to form distorted NiNi4Ge2Mo6 cuboctahedra that share corners with eight NiNi2Ge4Mo6 cuboctahedra, corners with ten GeNi2Ge4Mo6 cuboctahedra, edges with two equivalent NiNi4Ge2Mo6 cuboctahedra, edges with four equivalent GeNi2Ge4Mo6 cuboctahedra, faces with eight GeNi6Mo6 cuboctahedra, and faces with ten NiNi2Ge4Mo6 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.62 Å) Ni–Ni bond lengths. There are one shorter (2.42 Å) and one longer (2.55 Å) Ni–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to six Mo and six Ni atoms to form GeNi6Mo6 cuboctahedra that share corners with four equivalent NiNi2Ge4Mo6 cuboctahedra, corners with fourteen GeNi6Mo6 cuboctahedra, edges with six GeNi6Mo6 cuboctahedra, faces with four equivalent GeNi2Ge4Mo6 cuboctahedra, and faces with fourteen NiNi2Ge4Mo6 cuboctahedra. In the second Ge site, Ge is bonded to six Mo, two equivalent Ni, and four Ge atoms to form distorted GeNi2Ge4Mo6 cuboctahedra that share corners with eight GeNi6Mo6 cuboctahedra, corners with ten NiNi2Ge4Mo6 cuboctahedra, edges with two equivalent GeNi2Ge4Mo6 cuboctahedra, edges with four equivalent NiNi4Ge2Mo6 cuboctahedra, faces with eight NiNi2Ge4Mo6 cuboctahedra, and faces with ten GeNi6Mo6 cuboctahedra. There are a spread of Ge–Ge bond distances ranging from 2.43–2.57 Å. In the third Ge site, Ge is bonded to six Mo, two equivalent Ni, and four equivalent Ge atoms to form distorted GeNi2Ge4Mo6 cuboctahedra that share corners with six GeNi6Mo6 cuboctahedra, corners with twelve NiNi2Ge4Mo6 cuboctahedra, edges with six GeNi6Mo6 cuboctahedra, faces with eight equivalent GeNi2Ge4Mo6 cuboctahedra, and faces with ten NiNi2Ge4Mo6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7(Mo3Se4)4 by Materials Project

Li7(Mo3Se4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.52–3.22 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.52–3.30 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.50–3.26 Å. In the fourth Li1+ site, Li1+ is bonded to four Se2- atoms to form distorted LiSe4 trigonal pyramids that share corners with twelve MoSe5 square pyramids and an edgeedge with one MoSe5 square pyramid. There are a spread of Li–Se bond distances ranging from 2.56–2.70 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.50–3.22 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.52–3.24 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.52–3.28 Å. There are twelve inequivalent Mo+2.08+ sites. In the first Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one LiSe4 trigonal pyramid, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.60–2.81 Å. In the second Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one LiSe4 trigonal pyramid, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.60–2.79 Å. In the third Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one LiSe4 trigonal pyramid, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.60–2.79 Å. In the fourth Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.59–2.81 Å. In the fifth Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.59–2.80 Å. In the sixth Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent LiSe4 trigonal pyramids, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.61–2.79 Å. In the seventh Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one LiSe4 trigonal pyramid, edges with five MoSe5 square pyramids, and an edgeedge with one LiSe4 trigonal pyramid. There are a spread of Mo–Se bond distances ranging from 2.61–2.78 Å. In the eighth Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one LiSe4 trigonal pyramid, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.59–2.79 Å. In the ninth Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.58–2.81 Å. In the tenth Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent LiSe4 trigonal pyramids, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.61–2.81 Å. In the eleventh Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent LiSe4 trigonal pyramids, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.59–2.81 Å. In the twelfth Mo+2.08+ site, Mo+2.08+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one LiSe4 trigonal pyramid, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.60–2.78 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.08+ atoms. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Li1+ and three Mo+2.08+ atoms. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the eighth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the tenth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the eleventh Se2- site, Se2- is bonded in a 2-coordinate geometry to two Li1+ and three Mo+2.08+ atoms. In the twelfth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Li1+ and three Mo+2.08+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Li1+ and four Mo+2.08+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Li1+ and four Mo+2.08+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Li1+ and four Mo+2.08+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co(Mo3Se4)4 by Materials Project

Co(Mo3Se4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mo+2.50+ sites. In the first Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.64 Å. In the second Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.65 Å. In the third Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.67 Å. In the fourth Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.66 Å. In the fifth Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form distorted MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and a faceface with one CoSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.53–2.77 Å. In the sixth Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and an edgeedge with one CoSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.56–2.66 Å. In the seventh Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and an edgeedge with one CoSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.55–2.65 Å. In the eighth Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.67 Å. In the ninth Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.68 Å. In the tenth Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.67 Å. In the eleventh Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.65 Å. In the twelfth Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.68 Å. Co2+ is bonded to four Se2- atoms to form CoSe4 tetrahedra that share corners with eight MoSe5 square pyramids, edges with two MoSe5 square pyramids, and a faceface with one MoSe5 square pyramid. There are a spread of Co–Se bond distances ranging from 2.32–2.44 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Co2+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.50+ and one Co2+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Mo+2.50+ and one Co2+ atom. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.50+ atoms. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Co2+ atom. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.50+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3(Mo3S4)2 by Materials Project

Li3Mo6S8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with nine MoS5 square pyramids and edges with three MoS5 square pyramids. There are a spread of Li–S bond distances ranging from 2.38–2.49 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.42–3.06 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–2.54 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.43–2.47 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.42–3.03 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.41–2.49 Å. There are twelve inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, edges with five MoS5 square pyramids, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.46–2.58 Å. In the second Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.45–2.59 Å. In the third Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.46–2.64 Å. In the fourth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.58 Å. In the fifth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.45–2.62 Å. In the sixth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, edges with five MoS5 square pyramids, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.44–2.57 Å. In the seventh Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, edges with five MoS5 square pyramids, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.46–2.59 Å. In the eighth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.47–2.61 Å. In the ninth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.47–2.60 Å. In the tenth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.60 Å. In the eleventh Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.46–2.60 Å. In the twelfth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.47–2.62 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two Li1+ and four Mo+2.17+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo+2.17+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Mo+2.17+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.17+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Mo+2.17+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.17+ atoms. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to two Li1+ and four Mo+2.17+ atoms. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.17+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.17+ atoms. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.17+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.17+ atoms. In the thirteenth S2- site, S2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.17+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.17+ atoms. In the fifteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.17+ atoms. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(Mo3Se4)2 by Materials Project

Mg(Mo3Se4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.58–3.36 Å. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.58–3.37 Å. There are twelve inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.72 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.72 Å. In the third Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.70 Å. In the fourth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.74 Å. In the fifth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.73 Å. In the sixth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.73 Å. In the seventh Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.73 Å. In the eighth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.73 Å. In the ninth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.72 Å. In the tenth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.73 Å. In the eleventh Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.73 Å. In the twelfth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.71 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo+2.33+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mg2+ and three Mo+2.33+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo+2.33+ atoms. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mg2+ and three Mo+2.33+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo+2.33+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo+2.33+ atoms. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the tenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the eleventh Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mg2+ and three Mo+2.33+ atoms. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mg2+ and three Mo+2.33+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo+2.33+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo+2.33+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu(Mo3S4)2 by Materials Project

Cu(Mo3S4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mo+2.50+ sites. In the first Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.46 Å. In the second Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.52 Å. In the third Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with three equivalent CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.49 Å. In the fourth Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with three CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.51 Å. In the fifth Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one CuS4 trigonal pyramid, edges with five MoS5 square pyramids, and an edgeedge with one CuS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.41–2.48 Å. In the sixth Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.47 Å. In the seventh Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one CuS4 trigonal pyramid, edges with five MoS5 square pyramids, and an edgeedge with one CuS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.41–2.49 Å. In the eighth Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.50 Å. In the ninth Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one CuS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.47 Å. In the tenth Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.46 Å. In the eleventh Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with three CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.47 Å. In the twelfth Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.49 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with twelve MoS5 square pyramids and an edgeedge with one MoS5 square pyramid. There are a spread of Cu–S bond distances ranging from 2.28–2.56 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with twelve MoS5 square pyramids and an edgeedge with one MoS5 square pyramid. There are a spread of Cu–S bond distances ranging from 2.28–2.55 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three Mo+2.50+ and one Cu1+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to three Mo+2.50+ and one Cu1+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Cu1+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to three Mo+2.50+ and one Cu1+ atom. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Cu1+ atom. In the thirteenth S2- site, S2- is bonded in a 1-coordinate geometry to three Mo+2.50+ and one Cu1+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3(Mo3S4)4 by Materials Project

Cu3(Mo3S4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mo+2.42+ sites. In the first Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.51 Å. In the second Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with three CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.49 Å. In the third Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one CuS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.51 Å. In the fourth Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.48 Å. In the fifth Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.49 Å. In the sixth Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one CuS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.56 Å. In the seventh Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent CuS4 trigonal pyramids, edges with five MoS5 square pyramids, and an edgeedge with one CuS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.41–2.52 Å. In the eighth Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.49 Å. In the ninth Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.47 Å. In the tenth Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent CuS4 trigonal pyramids, edges with five MoS5 square pyramids, and an edgeedge with one CuS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.42–2.52 Å. In the eleventh Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.52 Å. In the twelfth Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with three CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.48 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with twelve MoS5 square pyramids and an edgeedge with one MoS5 square pyramid. There are a spread of Cu–S bond distances ranging from 2.31–2.48 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with twelve MoS5 square pyramids and an edgeedge with one MoS5 square pyramid. There are a spread of Cu–S bond distances ranging from 2.28–2.49 Å. In the third Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.28–2.64 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.42+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a distorted pentagonal planar geometry to four Mo+2.42+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.42+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.42+ and one Cu1+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three Mo+2.42+ and one Cu1+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.42+ atoms. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to three Mo+2.42+ and one Cu1+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.42+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.42+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.42+ and two Cu1+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.42+ atoms. In the twelfth S2- site, S2- is bonded in a 1-coordinate geometry to three Mo+2.42+ and one Cu1+ atom. In the thirteenth S2- site, S2- is bonded in a distorted pentagonal planar geometry to four Mo+2.42+ and one Cu1+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.42+ atoms. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.42+ and one Cu1+ atom. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.42+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(Mo3S4)2 by Materials Project

Mg1Mo6S8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four S2- atoms to form distorted MgS4 trigonal pyramids that share corners with twelve MoS5 square pyramids and an edgeedge with one MoS5 square pyramid. There are a spread of Mg–S bond distances ranging from 2.46–2.57 Å. In the second Mg2+ site, Mg2+ is bonded to four S2- atoms to form distorted MgS4 trigonal pyramids that share corners with twelve MoS5 square pyramids and an edgeedge with one MoS5 square pyramid. There are a spread of Mg–S bond distances ranging from 2.46–2.58 Å. There are twelve inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two MgS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.51 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent MgS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.52 Å. In the third Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with three equivalent MgS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.52 Å. In the fourth Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with three MgS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.55 Å. In the fifth Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one MgS4 trigonal pyramid, edges with five MoS5 square pyramids, and an edgeedge with one MgS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.42–2.54 Å. In the sixth Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two MgS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.48 Å. In the seventh Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one MgS4 trigonal pyramid, edges with five MoS5 square pyramids, and an edgeedge with one MgS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.43–2.55 Å. In the eighth Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent MgS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.52 Å. In the ninth Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one MgS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.48 Å. In the tenth Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent MgS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.52 Å. In the eleventh Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with three MgS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.52 Å. In the twelfth Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two MgS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.52 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo+2.33+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo+2.33+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Mg2+ and three Mo+2.33+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to one Mg2+ and three Mo+2.33+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo+2.33+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to one Mg2+ and three Mo+2.33+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo+2.33+ atoms. In the thirteenth S2- site, S2- is bonded in a 1-coordinate geometry to one Mg2+ and three Mo+2.33+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7(Mo3S4)4 by Materials Project

Li7(Mo3S4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 trigonal pyramids that share corners with twelve MoS5 square pyramids and an edgeedge with one MoS5 square pyramid. There are a spread of Li–S bond distances ranging from 2.49–2.58 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–2.51 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–3.13 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 trigonal pyramids that share corners with twelve MoS5 square pyramids and an edgeedge with one MoS5 square pyramid. There are a spread of Li–S bond distances ranging from 2.48–2.59 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–2.51 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–3.19 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–3.20 Å. There are twelve inequivalent Mo+2.08+ sites. In the first Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.46–2.61 Å. In the second Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, edges with five MoS5 square pyramids, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.48–2.61 Å. In the third Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.45–2.61 Å. In the fourth Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.47–2.64 Å. In the fifth Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.46–2.62 Å. In the sixth Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.45–2.60 Å. In the seventh Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, edges with five MoS5 square pyramids, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.46–2.62 Å. In the eighth Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.47–2.61 Å. In the ninth Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with three equivalent LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.47–2.63 Å. In the tenth Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with four LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.47–2.62 Å. In the eleventh Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.46–2.62 Å. In the twelfth Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with three LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.45–2.60 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.08+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.08+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and three Mo+2.08+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Mo+2.08+ atoms. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to three Li1+ and four Mo+2.08+ atoms. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the tenth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.08+ atoms. In the twelfth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the thirteenth S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Mo+2.08+ atoms. In the fourteenth S2- site, S2- is bonded in a 1-coordinate geometry to one Li1+ and four Mo+2.08+ atoms. In the fifteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the sixteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.08+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr7Ni20Mo3 by Materials Project

Mo3Cr7Ni20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine 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 MoCrNi10Mo cuboctahedra, a cornercorner with one CrCr2Ni10 cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with four MoCr2Ni10 cuboctahedra, edges with eight CrNi10Mo2 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, a faceface with one MoCrNi10Mo cuboctahedra, faces with three CrNi10Mo2 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. There are one shorter (2.52 Å) and one longer (2.60 Å) Mo–Cr bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.54–2.58 Å. In the second Mo site, Mo is bonded to two Cr and ten Ni atoms to form MoCr2Ni10 cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, an edgeedge with one MoCr2Ni10 cuboctahedra, edges with eleven CrCr2Ni10 cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, faces with four CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr5Ni7 cuboctahedra. There are one shorter (2.57 Å) and one longer (2.58 Å) Mo–Cr bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.53–2.58 Å. In the third Mo site, Mo is bonded to two Cr and ten Ni atoms to form MoCr2Ni10 cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with three MoCr2Ni10 cuboctahedra, edges with nine CrNi10Mo2 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, faces with four CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. There are one shorter (2.58 Å) and one longer (2.60 Å) Mo–Cr bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.53–2.59 Å. In the fourth 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 CrCr2Ni10 cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with three MoNi10Mo2 cuboctahedra, edges with nine CrNi10Mo2 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, faces with two MoCrNi10Mo cuboctahedra, faces with two CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. The Mo–Mo bond length is 2.60 Å. The Mo–Cr bond length is 2.53 Å. There are a spread of Mo–Ni bond distances ranging from 2.53–2.64 Å. In the fifth 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 CrCr2Ni10 cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with three MoCr2Ni10 cuboctahedra, edges with nine CrNi10Mo2 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, faces with two MoCrNi10Mo cuboctahedra, faces with two CrCrNi10Mo cuboctahedra, and faces with fourteen NiCrNi7Mo4 cuboctahedra. The Mo–Mo bond length is 2.61 Å. The Mo–Cr bond length is 2.53 Å. There are a spread of Mo–Ni bond distances ranging from 2.53–2.63 Å. In the sixth Mo site, Mo is bonded to two Mo and ten Ni atoms to form MoNi10Mo2 cuboctahedra that share corners with two CrCrNi10Mo cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with five MoCr2Ni10 cuboctahedra, edges with seven CrNi10Mo2 cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, faces with two MoCrNi10Mo cuboctahedra, faces with two CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. There are a spread of Mo–Ni bond distances ranging from 2.54–2.60 Å. In the seventh Mo site, Mo is bonded to two Cr and ten Ni atoms to form MoCr2Ni10 cuboctahedra that share a cornercorner with one MoCrNi10Mo cuboctahedra, a cornercorner with one CrCr2Ni10 cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with three MoCr2Ni10 cuboctahedra, edges with nine CrCr2Ni10 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, a faceface with one MoCrNi10Mo cuboctahedra, faces with three CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. There are one shorter (2.53 Å) and one longer (2.58 Å) Mo–Cr bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.55–2.58 Å. In the eighth 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 NiCr3Ni7Mo2 cuboctahedra, edges with six MoCr2Ni10 cuboctahedra, edges with six CrNi10Mo2 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, faces with two MoCr2Ni10 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 2.49 Å. There are a spread of Mo–Ni bond distances ranging from 2.54–2.62 Å. In the ninth 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 NiCr4Ni7Mo cuboctahedra, edges with four MoCr2Ni10 cuboctahedra, edges with eight CrCr2Ni10 cuboctahedra, edges with twelve NiCr3Ni7Mo2 cuboctahedra, faces with two MoCr2Ni10 cuboctahedra, faces with two CrNi10Mo2 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. 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. There are twenty-one inequivalent Cr sites. In the first Cr site, Cr is bonded to two Mo and ten Ni atoms to form CrNi10Mo2 cuboctahedra that share a cornercorner with one MoCrNi10Mo cuboctahedra, a cornercorner with one CrCrNi10Mo cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with six MoCr2Ni10 cuboctahedra, edges with six CrCr2Ni10 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, a faceface with one CrCrNi10Mo cuboctahedra, faces with three MoCr2Ni10 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.49–2.57 Å. In the second Cr site, Cr is bonded to one Mo, one Cr, and ten Ni atoms to form CrCrNi10Mo cuboctahedra that share corners with two CrNi10Mo2 cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with four MoCr2Ni10 cuboctahedra, edges with eight CrCr2Ni10 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrNi10Mo2 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. The Cr–Cr bond length is 2.48 Å. There are a spread of Cr–Ni bond distances ranging from 2.50–2.57 Å. In the third Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share a cornercorner with one MoCr2Ni10 cuboctahedra, a cornercorner with one CrCr2Ni10 cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with two MoCr2Ni10 cuboctahedra, edges with ten CrNi10Mo2 cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. The Cr–Cr bond length is 2.54 Å. There are a spread of Cr–Ni bond distances ranging from 2.51–2.55 Å. In the fourth Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCrNi7Mo4 cuboctahedra, edges with four MoCr2Ni10 cuboctahedra, edges with eight CrCrNi10Mo cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, faces with four CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. There are one shorter (2.52 Å) and one longer (2.54 Å) Cr–Cr bond lengths. There are a spread of Cr–Ni bond distances ranging from 2.48–2.56 Å. In the fifth Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share corners with two CrCrNi10Mo cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with four MoCr2Ni10 cuboctahedra, edges with eight CrCr2Ni10 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, faces with four CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.50–2.56 Å. In the sixth Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with four MoCr2Ni10 cuboctahedra, edges with eight CrCr2Ni10 cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, faces with four CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. The Cr–Cr bond length is 2.53 Å. There are a spread of Cr–Ni bond distances ranging from 2.49–2.55 Å. In the seventh Cr site, Cr is bonded to two Cr and ten Ni atoms to form distorted CrCr2Ni10 cuboctahedra that share a cornercorner with one MoCr2Ni10 cuboctahedra, a cornercorner with one CrCrNi10Mo cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with four MoCr2Ni10 cuboctahedra, edges with eight CrCr2Ni10 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. There are one shorter (2.48 Å) and one longer (2.57 Å) Cr–Cr bond lengths. There are a spread of Cr–Ni bond distances ranging from 2.49–2.55 Å. In the eighth Cr site, Cr is bonded to one Mo, one Cr, and ten Ni atoms to form CrCrNi10Mo cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with three MoCr2Ni10 cuboctahedra, edges with nine CrCr2Ni10 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.48–2.60 Å. In the ninth Cr site, Cr is bonded to two Cr and ten Ni atoms to form distorted CrCr2Ni10 cuboctahedra that share a cornercorner with one MoCr2Ni10 cuboctahedra, a cornercorner with one CrCrNi10Mo cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with three MoCr2Ni10 cuboctahedra, edges with nine CrNi10Mo2 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. The Cr–Cr bond length is 2.45 Å. There are a spread of Cr–Ni bond distances ranging from 2.50–2.55 Å. In the tenth Cr site, Cr is bonded to one Mo, one Cr, and ten Ni atoms to form CrCrNi10Mo cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with four MoCr2Ni10 cuboctahedra, edges with eight CrNi10Mo2 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.49–2.59 Å. In the eleventh Cr site, Cr is bonded to one Mo, one Cr, and ten Ni atoms to form CrCrNi10Mo cuboctahedra that share corners with two CrCrNi10Mo cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with four MoCr2Ni10 cuboctahedra, edges with eight CrNi10Mo2 cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr3Ni7Mo2 cuboctahedra. The Cr–Cr bond length is 2.48 Å. There are a spread of Cr–Ni bond distances ranging from 2.49–2.60 Å. In the twelfth Cr site, Cr is bonded to one Mo, one Cr, and ten Ni atoms to form distorted CrCrNi10Mo cuboctahedra that share a cornercorner with one MoNi10Mo2 cuboctahedra, a cornercorner with

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiGeMo by Materials Project

MoNiGe is alpha-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mo sites. In the first Mo site, Mo is bonded in a 5-coordinate geometry to four Mo, five Ni, and seven Ge atoms. There are a spread of Mo–Mo bond distances ranging from 2.80–3.11 Å. There are a spread of Mo–Ni bond distances ranging from 2.75–2.95 Å. There are a spread of Mo–Ge bond distances ranging from 2.79–3.00 Å. In the second Mo site, Mo is bonded in a 9-coordinate geometry to four Mo, seven Ni, and five Ge atoms. There are one shorter (2.83 Å) and two longer (3.11 Å) Mo–Mo bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.75–2.99 Å. There are a spread of Mo–Ge bond distances ranging from 2.70–2.93 Å. In the third Mo site, Mo is bonded in a 9-coordinate geometry to four Mo, seven Ni, and five Ge atoms. There are one shorter (2.80 Å) and two longer (3.11 Å) Mo–Mo bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.75–2.99 Å. There are a spread of Mo–Ge bond distances ranging from 2.70–2.93 Å. In the fourth Mo site, Mo is bonded in a 5-coordinate geometry to four Mo, five Ni, and seven Ge atoms. Both Mo–Mo bond lengths are 3.11 Å. There are a spread of Mo–Ni bond distances ranging from 2.75–2.95 Å. There are a spread of Mo–Ge bond distances ranging from 2.79–3.00 Å. In the fifth Mo site, Mo is bonded in a 5-coordinate geometry to four Mo, five Ni, and seven Ge atoms. There are one shorter (2.80 Å) and one longer (3.01 Å) Mo–Mo bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.75–2.95 Å. There are a spread of Mo–Ge bond distances ranging from 2.79–3.00 Å. In the sixth Mo site, Mo is bonded in a 9-coordinate geometry to four Mo, seven Ni, and five Ge atoms. The Mo–Mo bond length is 2.83 Å. There are a spread of Mo–Ni bond distances ranging from 2.75–2.99 Å. There are a spread of Mo–Ge bond distances ranging from 2.70–2.93 Å. In the seventh Mo site, Mo is bonded in a 9-coordinate geometry to four Mo, seven Ni, and five Ge atoms. There are a spread of Mo–Ni bond distances ranging from 2.75–2.99 Å. There are a spread of Mo–Ge bond distances ranging from 2.70–2.93 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Mo and six Ge atoms to form distorted NiGe6Mo6 cuboctahedra that share corners with six NiGe6Mo6 cuboctahedra, edges with six NiGe6Mo6 cuboctahedra, and faces with eight equivalent GeNi2Ge4Mo6 cuboctahedra. There are four shorter (2.41 Å) and two longer (2.42 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to six Mo, four Ni, and two equivalent Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.31–2.73 Å. Both Ni–Ge bond lengths are 2.31 Å. In the third Ni site, Ni is bonded to six Mo, four equivalent Ni, and two equivalent Ge atoms to form distorted NiNi4Ge2Mo6 cuboctahedra that share corners with six NiGe6Mo6 cuboctahedra, corners with eight equivalent GeNi2Ge4Mo6 cuboctahedra, edges with six NiGe6Mo6 cuboctahedra, and faces with four equivalent GeNi2Ge4Mo6 cuboctahedra. Both Ni–Ge bond lengths are 2.32 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to six Mo, four Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.71 Å. In the second Ge site, Ge is bonded to six Mo, two equivalent Ni, and four Ge atoms to form distorted GeNi2Ge4Mo6 cuboctahedra that share corners with four equivalent NiNi4Ge2Mo6 cuboctahedra, corners with four equivalent GeNi2Ge4Mo6 cuboctahedra, edges with two equivalent GeNi2Ge4Mo6 cuboctahedra, faces with four equivalent GeNi2Ge4Mo6 cuboctahedra, and faces with six NiGe6Mo6 cuboctahedra. There are one shorter (2.46 Å) and one longer (2.61 Å) Ge–Ge bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga31Mo6 by Materials Project

Mo6Ga31 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.56–2.78 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.58–2.75 Å. In the third Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.55–2.82 Å. In the fourth Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.55–2.74 Å. In the fifth Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.55–2.79 Å. In the sixth Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.59–2.97 Å. There are thirty-three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–3.02 Å. In the second Ga site, Ga is bonded in a distorted hexagonal bipyramidal geometry to two equivalent Mo and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.78–2.82 Å. In the third Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.82 Å. In the fourth Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.79 Å. In the fifth Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo atoms. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.86 Å. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and one Ga atom. The Ga–Ga bond length is 2.86 Å. In the eighth Ga site, Ga is bonded in a distorted linear geometry to two Mo and two Ga atoms. The Ga–Ga bond length is 2.82 Å. In the ninth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–2.93 Å. In the tenth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo atoms. In the eleventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and two Ga atoms. The Ga–Ga bond length is 2.82 Å. In the twelfth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.69–2.98 Å. In the thirteenth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and three Ga atoms. There are one shorter (2.70 Å) and one longer (2.85 Å) Ga–Ga bond lengths. In the fourteenth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.83–2.99 Å. In the fifteenth Ga site, Ga is bonded in a distorted linear geometry to two Mo and two Ga atoms. The Ga–Ga bond length is 2.80 Å. In the sixteenth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.71–2.83 Å. In the seventeenth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and two Ga atoms. The Ga–Ga bond length is 2.86 Å. In the eighteenth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and one Ga atom. The Ga–Ga bond length is 2.82 Å. In the nineteenth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and two Ga atoms. The Ga–Ga bond length is 2.80 Å. In the twentieth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–3.04 Å. In the twenty-first Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and three Ga atoms. In the twenty-second Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and one Ga atom. In the twenty-third Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and six Ga atoms. There are one shorter (2.90 Å) and one longer (2.92 Å) Ga–Ga bond lengths. In the twenty-fourth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and six Ga atoms. In the twenty-fifth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and one Ga atom. In the twenty-sixth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and six Ga atoms. There are one shorter (2.84 Å) and two longer (2.87 Å) Ga–Ga bond lengths. In the twenty-seventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and six Ga atoms. The Ga–Ga bond length is 2.80 Å. In the twenty-eighth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and six Ga atoms. In the twenty-ninth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and three Ga atoms. In the thirtieth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and two Ga atoms. In the thirty-first Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and four Ga atoms. In the thirty-second Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo atoms. In the thirty-third Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr20FeCo9(MoO6)10 by Materials Project

Sr20FeCo9(MoO6)10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.04 Å. In the second Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.06 Å. In the third Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–3.06 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.05 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.05 Å. In the sixth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.05 Å. In the seventh Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.05 Å. In the eighth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.06 Å. In the ninth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–3.05 Å. In the tenth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.03 Å. There are five inequivalent Mo sites. In the first Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Mo–O bond distances ranging from 1.93–1.99 Å. In the second Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share corners with six CoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Mo–O bond distances ranging from 1.93–1.96 Å. In the third Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share corners with six CoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Mo–O bond distances ranging from 1.93–1.96 Å. In the fourth Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Mo–O bond distances ranging from 1.94–2.03 Å. In the fifth Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Mo–O bond distances ranging from 1.93–1.98 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are two shorter (2.02 Å) and four longer (2.05 Å) Fe–O bond lengths. There are five inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Co–O bond distances ranging from 2.05–2.10 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Co–O bond distances ranging from 2.07–2.10 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Co–O bond distances ranging from 2.07–2.10 Å. In the fourth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are two shorter (2.07 Å) and four longer (2.09 Å) Co–O bond lengths. In the fifth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Co–O bond distances ranging from 2.05–2.11 Å. There are thirty inequivalent O sites. In the first O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifth O site, O is bonded to four Sr, one Mo, and one Fe atom to form a mixture of distorted edge and corner-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the sixth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the seventh O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the eighth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the ninth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the tenth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Fe atom. In the eleventh O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Fe atom. In the twelfth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the thirteenth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the fourteenth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the fifteenth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the sixteenth O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the seventeenth O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighteenth O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the nineteenth O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the twentieth O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the twenty-first O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the twenty-second O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the twenty-third O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the twenty-fourth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the twenty-fifth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the twenty-sixth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the twenty-seventh O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the twenty-eighth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the twenty-ninth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the thirtieth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(MoS2)12 by Materials Project

Al(MoS2)12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Mo+3.75+ sites. In the first Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form edge-sharing MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.37–2.55 Å. In the second Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share a cornercorner with one AlS4 tetrahedra and edges with six MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.35–2.60 Å. In the third Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with two equivalent AlS4 tetrahedra and edges with six MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.34–2.60 Å. In the fourth Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.36–2.55 Å. In the fifth Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three equivalent AlS4 tetrahedra and edges with six MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.34–2.60 Å. In the sixth Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.37–2.55 Å. In the seventh Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.37–2.55 Å. In the eighth Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share a cornercorner with one AlS4 tetrahedra and edges with six MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.37–2.62 Å. In the ninth Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with two equivalent AlS4 tetrahedra and edges with six MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.35–2.61 Å. Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with twelve MoS6 octahedra. The corner-sharing octahedra tilt angles range from 62–66°. All Al–S bond lengths are 2.26 Å. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the tenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Mo+3.75+ atoms. In the eleventh S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Mo+3.75+ atoms. In the twelfth S2- site, S2- is bonded to three Mo+3.75+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing SAlMo3 tetrahedra. In the thirteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Mo+3.75+ atoms. In the fourteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Mo+3.75+ atoms. In the fifteenth S2- site, S2- is bonded to three Mo+3.75+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing SAlMo3 tetrahedra. In the sixteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Mo+3.75+ atoms. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+3.75+ and one Al3+ atom. In the eighteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Mo+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoGeMo by Materials Project

MoCoGe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a 7-coordinate geometry to four Mo, seven Co, and five Ge atoms. There are a spread of Mo–Mo bond distances ranging from 2.66–3.06 Å. There are a spread of Mo–Co bond distances ranging from 2.73–2.95 Å. There are a spread of Mo–Ge bond distances ranging from 2.80–2.84 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to four Mo, five Co, and seven Ge atoms. The Mo–Mo bond length is 2.87 Å. There are a spread of Mo–Co bond distances ranging from 2.69–2.92 Å. There are a spread of Mo–Ge bond distances ranging from 2.78–2.89 Å. In the third Mo site, Mo is bonded in a 12-coordinate geometry to four Mo, five Co, and seven Ge atoms. There are one shorter (2.97 Å) and two longer (3.06 Å) Mo–Mo bond lengths. There are a spread of Mo–Co bond distances ranging from 2.69–2.92 Å. There are a spread of Mo–Ge bond distances ranging from 2.78–2.89 Å. In the fourth Mo site, Mo is bonded in a 7-coordinate geometry to four Mo, seven Co, and five Ge atoms. Both Mo–Mo bond lengths are 3.06 Å. There are a spread of Mo–Co bond distances ranging from 2.73–2.95 Å. There are a spread of Mo–Ge bond distances ranging from 2.80–2.84 Å. In the fifth Mo site, Mo is bonded in a 12-coordinate geometry to four Mo, five Co, and seven Ge atoms. The Mo–Mo bond length is 2.87 Å. There are a spread of Mo–Co bond distances ranging from 2.69–2.92 Å. There are a spread of Mo–Ge bond distances ranging from 2.78–2.89 Å. In the sixth Mo site, Mo is bonded in a 12-coordinate geometry to four Mo, five Co, and seven Ge atoms. There are a spread of Mo–Co bond distances ranging from 2.69–2.92 Å. There are a spread of Mo–Ge bond distances ranging from 2.78–2.89 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six Mo, two equivalent Co, and four Ge atoms to form distorted CoCo2Ge4Mo6 cuboctahedra that share corners with four equivalent CoCo4Ge2Mo6 cuboctahedra, corners with eight GeCo6Mo6 cuboctahedra, edges with six equivalent CoCo2Ge4Mo6 cuboctahedra, faces with eight CoCo2Ge4Mo6 cuboctahedra, and faces with twelve GeCo6Mo6 cuboctahedra. Both Co–Co bond lengths are 2.47 Å. There are a spread of Co–Ge bond distances ranging from 2.32–2.38 Å. In the second Co site, Co is bonded to six Mo, four Co, and two equivalent Ge atoms to form distorted CoCo4Ge2Mo6 cuboctahedra that share corners with eight CoCo2Ge4Mo6 cuboctahedra, corners with ten GeCo2Ge4Mo6 cuboctahedra, edges with two equivalent CoCo4Ge2Mo6 cuboctahedra, edges with four equivalent GeCo2Ge4Mo6 cuboctahedra, faces with eight GeCo6Mo6 cuboctahedra, and faces with ten CoCo2Ge4Mo6 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.58 Å) Co–Co bond lengths. There are one shorter (2.40 Å) and one longer (2.53 Å) Co–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to six Mo and six Co atoms to form distorted GeCo6Mo6 cuboctahedra that share corners with four equivalent CoCo2Ge4Mo6 cuboctahedra, corners with fourteen GeCo6Mo6 cuboctahedra, edges with six GeCo6Mo6 cuboctahedra, faces with four equivalent GeCo2Ge4Mo6 cuboctahedra, and faces with fourteen CoCo2Ge4Mo6 cuboctahedra. In the second Ge site, Ge is bonded to six Mo, two equivalent Co, and four Ge atoms to form distorted GeCo2Ge4Mo6 cuboctahedra that share corners with eight GeCo6Mo6 cuboctahedra, corners with ten CoCo2Ge4Mo6 cuboctahedra, edges with two equivalent GeCo2Ge4Mo6 cuboctahedra, edges with four equivalent CoCo4Ge2Mo6 cuboctahedra, faces with eight CoCo2Ge4Mo6 cuboctahedra, and faces with ten GeCo6Mo6 cuboctahedra. There are a spread of Ge–Ge bond distances ranging from 2.42–2.54 Å. In the third Ge site, Ge is bonded to six Mo, two equivalent Co, and four equivalent Ge atoms to form distorted GeCo2Ge4Mo6 cuboctahedra that share corners with six GeCo6Mo6 cuboctahedra, corners with twelve CoCo2Ge4Mo6 cuboctahedra, edges with six GeCo6Mo6 cuboctahedra, faces with eight equivalent GeCo2Ge4Mo6 cuboctahedra, and faces with ten CoCo2Ge4Mo6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiMo2P by Materials Project

Mo2NiP crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to two equivalent Mo, two equivalent Ni, and four P atoms. Both Mo–Mo bond lengths are 2.76 Å. Both Mo–Ni bond lengths are 2.71 Å. There are a spread of Mo–P bond distances ranging from 2.45–2.57 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to three Mo, six Ni, and three P atoms. There are one shorter (2.66 Å) and two longer (2.77 Å) Mo–Mo bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.75–2.94 Å. There are one shorter (2.60 Å) and two longer (2.62 Å) Mo–P bond lengths. In the third Mo site, Mo is bonded in a 6-coordinate geometry to two equivalent Mo, two Ni, and four P atoms. There are one shorter (2.93 Å) and one longer (2.94 Å) Mo–Mo bond lengths. There are one shorter (2.62 Å) and one longer (2.64 Å) Mo–Ni bond lengths. There are a spread of Mo–P bond distances ranging from 2.51–2.53 Å. In the fourth Mo site, Mo is bonded in a 6-coordinate geometry to two equivalent Mo, two equivalent Ni, and four P atoms. Both Mo–Mo bond lengths are 2.75 Å. Both Mo–Ni bond lengths are 2.73 Å. There are a spread of Mo–P bond distances ranging from 2.45–2.58 Å. In the fifth Mo site, Mo is bonded in a 6-coordinate geometry to six Mo, four Ni, and four P atoms. The Mo–Mo bond length is 2.77 Å. There are a spread of Mo–Ni bond distances ranging from 2.67–2.74 Å. There are a spread of Mo–P bond distances ranging from 2.47–2.91 Å. In the sixth Mo site, Mo is bonded in a 12-coordinate geometry to three Mo, six Ni, and three P atoms. There are a spread of Mo–Ni bond distances ranging from 2.73–2.94 Å. There are two shorter (2.60 Å) and one longer (2.61 Å) Mo–P bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to seven Mo and two P atoms. There are one shorter (2.19 Å) and one longer (2.28 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a 2-coordinate geometry to seven Mo and two P atoms. There are one shorter (2.20 Å) and one longer (2.27 Å) Ni–P bond lengths. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to seven Mo and two equivalent Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to seven Mo and two equivalent Ni atoms. In the third P site, P is bonded in a 2-coordinate geometry to eight Mo and two Ni atoms.

36 MATERIALS SCIENCE↗