DOI: 10.17188/1298437
title: Materials Data on Cr7Ni20Mo3 by Materials Project

description: Mo3Cr7Ni20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mo sites. In the first Mo site, Mo is bonded to two Cr and ten Ni atoms to form MoCr2Ni10 cuboctahedra that share corners with two equivalent CrCr2Ni10 cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, an edgeedge with one MoCr2Ni10 cuboctahedra, edges with eleven CrCr2Ni10 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, faces with four CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. There are one shorter (2.55 Å) and one longer (2.56 Å) Mo–Cr bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.53–2.57 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 equivalent CrCr2Ni10 cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with four MoCr2Ni10 cuboctahedra, edges with eight CrCrNi10Mo cuboctahedra, edges with twelve NiCr3Ni7Mo2 cuboctahedra, faces with four CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. There are one shorter (2.56 Å) and one longer (2.57 Å) Mo–Cr bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.51–2.57 Å. In the third Mo site, Mo is bonded to two Mo and ten Ni atoms to form MoNi10Mo2 cuboctahedra that share corners with two equivalent CrNi10Mo2 cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with six MoCr2Ni10 cuboctahedra, edges with six CrCr2Ni10 cuboctahedra, edges with twelve NiCr2Ni7Mo3 cuboctahedra, faces with two MoCrNi10Mo cuboctahedra, faces with two equivalent CrNi10Mo2 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. There are one shorter (2.57 Å) and one longer (2.58 Å) Mo–Mo bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.54–2.57 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 corners with two equivalent MoCrNi10Mo cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with four MoCr2Ni10 cuboctahedra, edges with eight CrCr2Ni10 cuboctahedra, edges with twelve NiCr2Ni7Mo3 cuboctahedra, a faceface with one CrNi10Mo2 cuboctahedra, faces with three MoNi10Mo2 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. The Mo–Cr bond length is 2.46 Å. There are a spread of Mo–Ni bond distances ranging from 2.51–2.61 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 corners with two equivalent MoCrNi10Mo cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with four MoCr2Ni10 cuboctahedra, edges with eight CrCr2Ni10 cuboctahedra, edges with twelve NiCr2Ni7Mo3 cuboctahedra, a faceface with one CrNi10Mo2 cuboctahedra, faces with three MoNi10Mo2 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. The Mo–Cr bond length is 2.45 Å. There are a spread of Mo–Ni bond distances ranging from 2.52–2.61 Å. In the sixth Mo site, Mo is bonded to two Cr and ten Ni atoms to form MoCr2Ni10 cuboctahedra that share corners with two equivalent CrCr2Ni10 cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with three MoNi10Mo2 cuboctahedra, edges with nine CrCr2Ni10 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, faces with four CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. There are one shorter (2.55 Å) and one longer (2.56 Å) Mo–Cr bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.51–2.57 Å. There are fourteen inequivalent Cr sites. In the first Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share corners with two equivalent CrCr2Ni10 cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with two MoCr2Ni10 cuboctahedra, edges with ten CrCr2Ni10 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, faces with four CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. Both Cr–Cr bond lengths are 2.52 Å. There are a spread of Cr–Ni bond distances ranging from 2.49–2.54 Å. In the second Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share corners with two equivalent CrCr2Ni10 cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with two MoCr2Ni10 cuboctahedra, edges with ten CrCr2Ni10 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, faces with four CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. Both Cr–Cr bond lengths are 2.52 Å. There are a spread of Cr–Ni bond distances ranging from 2.49–2.54 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 equivalent CrCr2Ni10 cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with two MoCr2Ni10 cuboctahedra, edges with ten CrCr2Ni10 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, faces with four CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr4Ni7Mo 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 two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share corners with two equivalent CrCr2Ni10 cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with two MoCr2Ni10 cuboctahedra, edges with ten CrCr2Ni10 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, faces with four CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.49–2.54 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 equivalent CrCrNi10Mo 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. The Cr–Cr bond length is 2.48 Å. There are a spread of Cr–Ni bond distances ranging from 2.50–2.58 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 equivalent MoCr2Ni10 cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, an edgeedge with one MoCr2Ni10 cuboctahedra, edges with eleven CrCr2Ni10 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, faces with two equivalent MoCr2Ni10 cuboctahedra, faces with two CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. The Cr–Cr bond length is 2.48 Å. There are a spread of Cr–Ni bond distances ranging from 2.50–2.54 Å. In the seventh Cr site, Cr is bonded to one Mo, one Cr, and ten Ni atoms to form CrCrNi10Mo cuboctahedra that share corners with two equivalent CrCrNi10Mo 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 2.50–2.58 Å. In the eighth Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share corners with two equivalent MoCr2Ni10 cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with four MoCrNi10Mo cuboctahedra, edges with eight CrCr2Ni10 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, faces with two equivalent MoCr2Ni10 cuboctahedra, faces with two CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. There are one shorter (2.47 Å) and one longer (2.48 Å) Cr–Cr bond lengths. There are a spread of Cr–Ni bond distances ranging from 2.47–2.53 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 equivalent CrCrNi10Mo cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with six MoNi10Mo2 cuboctahedra, edges with six CrCrNi10Mo cuboctahedra, edges with twelve NiCr3Ni7Mo2 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 2.48–2.57 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 equivalent CrCrNi10Mo cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with six MoCr2Ni10 cuboctahedra, edges with six CrCrNi10Mo 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 2.48–2.57 Å. In the eleventh Cr site, Cr is bonded to two Mo and ten Ni atoms to form CrNi10Mo2 cuboctahedra that share corners with two equivalent MoNi10Mo2 cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with six MoCrNi10Mo cuboctahedra, edges with six CrCr2Ni10 cuboctahedra, edges with twelve NiCr2Ni7Mo3 cuboctahedra, faces with four MoNi10Mo2 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.50–2.55 Å. In the twelfth Cr site, Cr is bonded to one Mo, one Cr, and ten Ni atoms to form CrCrNi10Mo cuboctahedra that share corners with two equivalent CrCrNi10Mo cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with five MoCr2Ni10 cuboctahedra, edges with seven CrCr2Ni10 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. The Cr–Cr bond length is 2.48 Å. There are a spread of Cr–Ni bond distances ranging from 2.48–2.58 Å. In the thirteenth Cr site, Cr is bonded to one Mo, one Cr, and ten Ni atoms to form CrCrNi10Mo cuboctahedra that share corners with two equivalent CrCrNi10Mo cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with five MoNi10Mo2 cuboctahedra, edges with seven CrCr2Ni10 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. The Cr–Cr bond length is 2.47 Å. There are a spread of Cr–Ni bond distances ranging from 2.48–2.57 Å. In the fourteenth Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share corners with two equivalent MoCr2Ni10 cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with three MoNi10Mo2 cuboctahedra, edges with nine CrCr2Ni10 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, faces with two equivalent MoCr2Ni10 cuboctahedra, faces with two CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.48–2.54 Å. There are forty inequivalent Ni sites. In the first Ni site, Ni is bonded to five Cr and seven Ni atoms to form NiCr5Ni7 cuboctahedra that share corners with five CrCrNi10Mo cuboctahedra, corners with seven NiCr4Ni7Mo cuboctahedra, edges with two equivalent MoCr2Ni10 cuboctahedra, edges with four CrCr2Ni10 cuboctahedra, edges with eighteen NiCr4Ni7Mo cuboctahedra, faces with seven CrCr2Ni10 cuboctahedra, and faces with eleven NiCr4Ni7Mo cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–2.53 Å. In the second Ni site, Ni is bonded to one Mo, four Cr, and seven Ni atoms to form NiCr4Ni7Mo cuboctahedra that share corners with five CrCrNi10Mo cuboctahedra, corners with seven NiCr3Ni7Mo2 cuboctahedra, edges with six CrCr2Ni10 cuboctahedra, edges with eighteen NiCr4Ni7Mo cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with s