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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MnZnO2 by Materials Project

MnZnO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with two equivalent MnO6 octahedra, corners with three ZnO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Mn–O bond distances ranging from 2.02–2.19 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO5 square pyramids, corners with four ZnO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.31 Å. In the third Mn2+ site, Mn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 2.00–2.13 Å. In the fourth Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent MnO6 octahedra, corners with two equivalent MnO5 square pyramids, corners with two equivalent ZnO4 tetrahedra, and edges with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Mn–O bond distances ranging from 2.04–2.19 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent MnO6 octahedra, a cornercorner with one MnO5 square pyramid, corners with four ZnO4 tetrahedra, and corners with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Zn–O bond distances ranging from 1.97–2.01 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent MnO5 square pyramids, and corners with four ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Zn–O bond distances ranging from 1.99–2.06 Å. In the third Zn2+ site, Zn2+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (1.96 Å) and one longer (2.11 Å) Zn–O bond lengths. In the fourth Zn2+ site, Zn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.10 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Zn2+ atom. In the second O2- site, O2- is bonded to four Zn2+ atoms to form OZn4 tetrahedra that share corners with six OZn4 tetrahedra and an edgeedge with one OMn2Zn2 trigonal pyramid. In the third O2- site, O2- is bonded to three Mn2+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OMn3Zn trigonal pyramids. In the fourth O2- site, O2- is bonded to three Mn2+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OMn3Zn trigonal pyramids. In the fifth O2- site, O2- is bonded to two equivalent Mn2+ and two Zn2+ atoms to form OMn2Zn2 trigonal pyramids that share corners with two equivalent OMn3Zn tetrahedra, corners with four OMn3Zn trigonal pyramids, an edgeedge with one OZn4 tetrahedra, and an edgeedge with one OMn3Zn trigonal pyramid. In the sixth O2- site, O2- is bonded to three Mn2+ and one Zn2+ atom to form distorted OMn3Zn tetrahedra that share corners with five OZn4 tetrahedra, corners with four OMn3Zn trigonal pyramids, and an edgeedge with one OMn3Zn trigonal pyramid. In the seventh O2- site, O2- is bonded to three Mn2+ and one Zn2+ atom to form OMn3Zn tetrahedra that share corners with five OZn4 tetrahedra and corners with six OMn3Zn trigonal pyramids. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn2+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnZnO2 by Materials Project

MnZnO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.98–2.22 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent ZnO5 square pyramids, edges with four equivalent MnO6 octahedra, and a faceface with one ZnO5 square pyramid. There are a spread of Mn–O bond distances ranging from 2.12–2.32 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 square pyramids that share corners with four equivalent MnO6 octahedra, edges with two equivalent ZnO5 square pyramids, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Zn–O bond distances ranging from 2.08–2.17 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.07–2.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mn2+ and one Zn2+ atom to form distorted OMn3Zn trigonal pyramids that share corners with four equivalent OMn2Zn3 square pyramids, corners with four equivalent OMn3Zn2 trigonal bipyramids, corners with two equivalent OMn3Zn trigonal pyramids, and an edgeedge with one OMn2Zn3 square pyramid. In the second O2- site, O2- is bonded to three Mn2+ and two equivalent Zn2+ atoms to form distorted OMn3Zn2 trigonal bipyramids that share corners with four equivalent OMn3Zn trigonal pyramids, edges with two equivalent OMn2Zn3 square pyramids, and edges with two equivalent OMn3Zn2 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Mn2+ and three Zn2+ atoms to form distorted OMn2Zn3 square pyramids that share corners with four equivalent OMn3Zn trigonal pyramids, edges with two equivalent OMn2Zn3 square pyramids, edges with two equivalent OMn3Zn2 trigonal bipyramids, and an edgeedge with one OMn3Zn trigonal pyramid. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Mn2+ and three Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnZnO2 by Materials Project

MnZnO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four equivalent MnO5 trigonal bipyramids, corners with four equivalent ZnO5 trigonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.04–2.32 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent ZnO5 trigonal bipyramids, corners with four equivalent MnO5 trigonal bipyramids, edges with two equivalent MnO5 trigonal bipyramids, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.08–2.25 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with six MnO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one MnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.05–2.24 Å. In the second Zn2+ site, Zn2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.93–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mn2+ and one Zn2+ atom to form distorted OMn3Zn tetrahedra that share corners with two equivalent OMn3Zn tetrahedra, corners with eight OMn3Zn2 trigonal bipyramids, and an edgeedge with one OMn2Zn3 trigonal bipyramid. In the second O2- site, O2- is bonded to three Mn2+ and two equivalent Zn2+ atoms to form distorted OMn3Zn2 trigonal bipyramids that share corners with four equivalent OMn3Zn tetrahedra and edges with four OMn3Zn2 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Mn2+ and three Zn2+ atoms to form distorted OMn2Zn3 trigonal bipyramids that share corners with four equivalent OMn3Zn tetrahedra, an edgeedge with one OMn3Zn tetrahedra, and edges with four OMn3Zn2 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mn2+ and three Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnZnO2 by Materials Project

MnZnO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four MnO5 trigonal bipyramids, corners with four ZnO5 trigonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.32 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent ZnO5 trigonal bipyramids, corners with four MnO5 trigonal bipyramids, edges with two equivalent MnO5 trigonal bipyramids, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.07–2.28 Å. In the third Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent ZnO5 trigonal bipyramids, corners with four MnO5 trigonal bipyramids, edges with two equivalent MnO5 trigonal bipyramids, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.07–2.27 Å. In the fourth Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four MnO5 trigonal bipyramids, corners with four ZnO5 trigonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.31 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with six MnO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one MnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.05–2.26 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with six MnO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one MnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.05–2.28 Å. In the third Zn2+ site, Zn2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.90–2.11 Å. In the fourth Zn2+ site, Zn2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.90–2.11 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mn2+ and one Zn2+ atom to form distorted OMn3Zn tetrahedra that share corners with two equivalent OMn3Zn tetrahedra, corners with eight OMn3Zn2 trigonal bipyramids, and an edgeedge with one OMn2Zn3 trigonal bipyramid. In the second O2- site, O2- is bonded to three Mn2+ and two equivalent Zn2+ atoms to form OMn3Zn2 trigonal bipyramids that share corners with four OMn3Zn tetrahedra and edges with four OMn3Zn2 trigonal bipyramids. In the third O2- site, O2- is bonded to three Mn2+ and two equivalent Zn2+ atoms to form OMn3Zn2 trigonal bipyramids that share corners with four OMn3Zn tetrahedra and edges with four OMn3Zn2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to three Mn2+ and one Zn2+ atom to form distorted OMn3Zn tetrahedra that share corners with two equivalent OMn3Zn tetrahedra, corners with eight OMn3Zn2 trigonal bipyramids, and an edgeedge with one OMn2Zn3 trigonal bipyramid. In the fifth O2- site, O2- is bonded to two equivalent Mn2+ and three Zn2+ atoms to form distorted OMn2Zn3 trigonal bipyramids that share corners with four OMn3Zn tetrahedra, an edgeedge with one OMn3Zn tetrahedra, and edges with four OMn3Zn2 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mn2+ and three Zn2+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Mn2+ and three Zn2+ atoms to form distorted OMn2Zn3 trigonal bipyramids that share corners with four OMn3Zn tetrahedra, an edgeedge with one OMn3Zn tetrahedra, and edges with four OMn3Zn2 trigonal bipyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mn2+ and three Zn2+ atoms.

36 MATERIALS SCIENCE↗