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DOE OSTI2020

Materials Data on MnZn3 by Materials Project

MnZn3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn is bonded to twelve equivalent Zn atoms to form MnZn12 cuboctahedra that share corners with twelve equivalent MnZn12 cuboctahedra, edges with twenty-four equivalent ZnMn4Zn8 cuboctahedra, faces with six equivalent MnZn12 cuboctahedra, and faces with twelve equivalent ZnMn4Zn8 cuboctahedra. All Mn–Zn bond lengths are 2.70 Å. Zn is bonded to four equivalent Mn and eight equivalent Zn atoms to form ZnMn4Zn8 cuboctahedra that share corners with twelve equivalent ZnMn4Zn8 cuboctahedra, edges with eight equivalent MnZn12 cuboctahedra, edges with sixteen equivalent ZnMn4Zn8 cuboctahedra, faces with four equivalent MnZn12 cuboctahedra, and faces with fourteen equivalent ZnMn4Zn8 cuboctahedra. All Zn–Zn bond lengths are 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnZn3 by Materials Project

MnZn3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn is bonded to twelve equivalent Zn atoms to form MnZn12 cuboctahedra that share corners with six equivalent MnZn12 cuboctahedra, corners with twelve equivalent ZnMn4Zn8 cuboctahedra, edges with eighteen equivalent ZnMn4Zn8 cuboctahedra, faces with eight equivalent MnZn12 cuboctahedra, and faces with twelve equivalent ZnMn4Zn8 cuboctahedra. There are six shorter (2.68 Å) and six longer (2.74 Å) Mn–Zn bond lengths. Zn is bonded to four equivalent Mn and eight equivalent Zn atoms to form ZnMn4Zn8 cuboctahedra that share corners with four equivalent MnZn12 cuboctahedra, corners with fourteen equivalent ZnMn4Zn8 cuboctahedra, edges with six equivalent MnZn12 cuboctahedra, edges with twelve equivalent ZnMn4Zn8 cuboctahedra, faces with four equivalent MnZn12 cuboctahedra, and faces with sixteen equivalent ZnMn4Zn8 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.70–2.76 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnZn3(FeO2)8 by Materials Project

MnZn3(FeO2)8 is Spinel-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent O2- atoms to form MnO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. All Mn–O bond lengths are 2.07 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five ZnO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with four ZnO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–O bond lengths are 2.01 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are two shorter (2.01 Å) and two longer (2.02 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Fe3+ and one Zn2+ atom to form distorted OZnFe3 trigonal pyramids that share corners with twelve OMnFe3 trigonal pyramids and edges with three equivalent OZnFe3 trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Fe3+ and one Zn2+ atom to form distorted OZnFe3 trigonal pyramids that share corners with twelve OMnFe3 trigonal pyramids and edges with three equivalent OZnFe3 trigonal pyramids. In the third O2- site, O2- is bonded to one Mn2+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OMnFe3 trigonal pyramids. In the fourth O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form distorted OZnFe3 trigonal pyramids that share corners with twelve OZnFe3 trigonal pyramids and edges with three OMnFe3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnZn3 by Materials Project

MnZn3 is beta-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mn is bonded to six equivalent Mn and six equivalent Zn atoms to form MnMn6Zn6 cuboctahedra that share corners with six equivalent MnMn6Zn6 cuboctahedra, corners with six equivalent ZnZn12 cuboctahedra, edges with six equivalent MnMn6Zn6 cuboctahedra, edges with eighteen ZnMn3Zn9 cuboctahedra, faces with six equivalent MnMn6Zn6 cuboctahedra, and faces with twelve equivalent ZnMn3Zn9 cuboctahedra. There are four shorter (2.72 Å) and two longer (2.75 Å) Mn–Mn bond lengths. There are four shorter (2.65 Å) and two longer (2.69 Å) Mn–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent Mn and nine Zn atoms to form ZnMn3Zn9 cuboctahedra that share corners with twelve equivalent ZnMn3Zn9 cuboctahedra, edges with six equivalent MnMn6Zn6 cuboctahedra, edges with eighteen ZnMn3Zn9 cuboctahedra, faces with six equivalent MnMn6Zn6 cuboctahedra, and faces with twelve ZnMn3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.72–2.82 Å. In the second Zn site, Zn is bonded to twelve Zn atoms to form ZnZn12 cuboctahedra that share corners with six equivalent MnMn6Zn6 cuboctahedra, corners with six equivalent ZnZn12 cuboctahedra, edges with six equivalent MnMn6Zn6 cuboctahedra, edges with eighteen ZnMn3Zn9 cuboctahedra, and faces with eighteen ZnMn3Zn9 cuboctahedra. There are four shorter (2.72 Å) and two longer (2.75 Å) Zn–Zn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnZn3(CrSe2)8 by Materials Project

MnZn3(CrSe2)8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with three equivalent MnSe4 tetrahedra, corners with three equivalent ZnSe4 tetrahedra, and edges with six CrSe6 octahedra. There are three shorter (2.55 Å) and three longer (2.56 Å) Cr–Se bond lengths. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six equivalent ZnSe4 tetrahedra and edges with six CrSe6 octahedra. All Cr–Se bond lengths are 2.55 Å. In the third Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent MnSe4 tetrahedra, corners with four ZnSe4 tetrahedra, and edges with six CrSe6 octahedra. There are three shorter (2.55 Å) and three longer (2.56 Å) Cr–Se bond lengths. In the fourth Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share a cornercorner with one MnSe4 tetrahedra, corners with five ZnSe4 tetrahedra, and edges with six CrSe6 octahedra. There are three shorter (2.55 Å) and three longer (2.56 Å) Cr–Se bond lengths. Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.48 Å) and three longer (2.49 Å) Mn–Se bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–Se bond lengths are 2.49 Å. In the second Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–Se bond lengths are 2.49 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cr3+ and one Mn2+ atom to form a mixture of distorted corner and edge-sharing SeMnCr3 trigonal pyramids. In the second Se2- site, Se2- is bonded to three equivalent Cr3+ and one Zn2+ atom to form distorted SeZnCr3 trigonal pyramids that share corners with twelve SeZnCr3 trigonal pyramids and edges with three equivalent SeMnCr3 trigonal pyramids. In the third Se2- site, Se2- is bonded to three Cr3+ and one Mn2+ atom to form distorted SeMnCr3 trigonal pyramids that share corners with twelve SeMnCr3 trigonal pyramids and edges with three SeZnCr3 trigonal pyramids. In the fourth Se2- site, Se2- is bonded to three Cr3+ and one Zn2+ atom to form distorted SeZnCr3 trigonal pyramids that share corners with twelve SeZnCr3 trigonal pyramids and edges with three SeMnCr3 trigonal pyramids. In the fifth Se2- site, Se2- is bonded to three equivalent Cr3+ and one Zn2+ atom to form distorted SeZnCr3 trigonal pyramids that share corners with twelve SeMnCr3 trigonal pyramids and edges with three equivalent SeZnCr3 trigonal pyramids. In the sixth Se2- site, Se2- is bonded to three equivalent Cr3+ and one Zn2+ atom to form distorted SeZnCr3 trigonal pyramids that share corners with twelve SeMnCr3 trigonal pyramids and edges with three equivalent SeZnCr3 trigonal pyramids. The Se–Zn bond length is 2.49 Å. In the seventh Se2- site, Se2- is bonded to three Cr3+ and one Zn2+ atom to form distorted SeZnCr3 trigonal pyramids that share corners with twelve SeMnCr3 trigonal pyramids and edges with three SeZnCr3 trigonal pyramids. In the eighth Se2- site, Se2- is bonded to three Cr3+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing SeZnCr3 trigonal pyramids. The Se–Zn bond length is 2.49 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnZn3 by Materials Project

MnZn3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mn is bonded to six equivalent Mn and six equivalent Zn atoms to form MnMn6Zn6 cuboctahedra that share corners with six equivalent MnMn6Zn6 cuboctahedra, corners with twelve equivalent ZnZn12 cuboctahedra, edges with six equivalent MnMn6Zn6 cuboctahedra, edges with twelve equivalent ZnMn3Zn9 cuboctahedra, faces with six equivalent MnMn6Zn6 cuboctahedra, and faces with fourteen ZnZn12 cuboctahedra. All Mn–Mn bond lengths are 2.72 Å. All Mn–Zn bond lengths are 2.64 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to twelve Zn atoms to form ZnZn12 cuboctahedra that share corners with six equivalent ZnZn12 cuboctahedra, corners with twelve equivalent MnMn6Zn6 cuboctahedra, edges with eighteen ZnZn12 cuboctahedra, faces with two equivalent MnMn6Zn6 cuboctahedra, and faces with eighteen ZnZn12 cuboctahedra. There are six shorter (2.72 Å) and six longer (2.76 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to three equivalent Mn and nine Zn atoms to form ZnMn3Zn9 cuboctahedra that share corners with eighteen equivalent ZnMn3Zn9 cuboctahedra, edges with six equivalent MnMn6Zn6 cuboctahedra, edges with twelve ZnZn12 cuboctahedra, faces with six equivalent MnMn6Zn6 cuboctahedra, and faces with fourteen ZnZn12 cuboctahedra. All Zn–Zn bond lengths are 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnZn3(MoO5)9 by Materials Project

Mo9MnZn3O43O2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two water molecules and one Mo9MnZn3O43 framework. In the Mo9MnZn3O43 framework, there are nine inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.33 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.38 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.35 Å. In the fourth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.28 Å. In the fifth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.26 Å. In the sixth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.27 Å. In the seventh Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.29 Å. In the eighth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.26 Å. In the ninth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.26 Å. Mn is bonded in an octahedral geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a trigonal bipyramidal geometry to five O atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.03 Å. In the second Zn site, Zn is bonded in a distorted square pyramidal geometry to five O atoms. There are a spread of Zn–O bond distances ranging from 1.94–2.09 Å. In the third Zn site, Zn is bonded in a trigonal bipyramidal geometry to five O atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.04 Å. There are forty-three inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Mo and one Zn atom. In the second O site, O is bonded in a linear geometry to one Mo and one Zn atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Mo and one Zn atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Mo and one Zn atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Mo and one Zn atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Mo and one Zn atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the thirteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Mo atom. In the eighteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the nineteenth O site, O is bonded in a single-bond geometry to one Zn atom. In the twentieth O site, O is bonded in a single-bond geometry to one Zn atom. In the twenty-first O site, O is bonded in a single-bond geometry to one Zn atom. In the twenty-second O site, O is bonded in a single-bond geometry to one Zn and one O atom. The O–O bond length is 2.03 Å. In the twenty-third O site, O is bonded in a single-bond geometry to one Zn atom. In the twenty-fourth O site, O is bonded in a single-bond geometry to one Zn and one O atom. The O–O bond length is 2.03 Å. In the twenty-fifth O site, O is bonded in a trigonal non-coplanar geometry to three Mo atoms. In the twenty-sixth O site, O is bonded in a trigonal non-coplanar geometry to three Mo atoms. In the twenty-seventh O site, O is bonded in a single-bond geometry to one Mo atom. In the twenty-eighth O site, O is bonded in a single-bond geometry to one Mo and one O atom. The O–O bond length is 2.11 Å. In the twenty-ninth O site, O is bonded in a single-bond geometry to one Mo and one O atom. The O–O bond length is 2.11 Å. In the thirtieth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-first O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-second O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-third O site, O is bonded in a 2-coordinate geometry to two O atoms. In the thirty-fourth O site, O is bonded in a distorted L-shaped geometry to two O atoms. In the thirty-fifth O site, O is bonded in a 4-coordinate geometry to three Mo and one Mn atom. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to three Mo and one Mn atom. In the thirty-seventh O site, O is bonded in a 4-coordinate geometry to three Mo and one Mn atom. In the thirty-eighth O site, O is bonded to three Mo and one Mn atom to form distorted edge-sharing OMnMo3 trigonal pyramids. In the thirty-ninth O site, O is bonded to three Mo and one Mn atom to form distorted edge-sharing OMnMo3 trigonal pyramids. In the fortieth O site, O is bonded to three Mo and one Mn atom to form distorted edge-sharing OMnMo3 trigonal pyramids. In the forty-first O site, O is bonded in a single-bond geometry to one Zn atom. In the forty-second O site, O is bonded in a single-bond geometry to one Zn atom. In the forty-third O site, O is bonded in a single-bond geometry to one Zn atom.

36 MATERIALS SCIENCE↗