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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZnCrO2 by Materials Project

ZnCrO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to five O2- atoms to form CrO5 square pyramids that share corners with two equivalent CrO6 octahedra, corners with three ZnO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent CrO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–O bond distances ranging from 1.99–2.13 Å. In the second Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with two equivalent CrO5 square pyramids, corners with four ZnO4 tetrahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cr–O bond distances ranging from 2.00–2.11 Å. In the third Cr2+ site, Cr2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Cr–O bond distances ranging from 2.01–2.08 Å. In the fourth Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three ZnO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent CrO5 square pyramids. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cr–O bond distances ranging from 2.02–2.17 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four CrO6 octahedra, a cornercorner with one CrO5 square pyramid, and corners with four ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of Zn–O bond distances ranging from 1.97–2.06 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with three CrO6 octahedra, corners with two equivalent CrO5 square pyramids, and corners with four ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Zn–O bond distances ranging from 1.96–2.18 Å. In the third Zn2+ site, Zn2+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (1.97 Å) and one longer (2.34 Å) Zn–O bond lengths. In the fourth Zn2+ site, Zn2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.60 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Cr2+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Zn2+ atoms. In the third O2- site, O2- is bonded to three Cr2+ and one Zn2+ atom to form distorted OZnCr3 trigonal pyramids that share a cornercorner with one OZn2Cr3 square pyramid, corners with two equivalent OZnCr3 tetrahedra, corners with six OZnCr3 trigonal pyramids, and an edgeedge with one OZnCr3 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Cr2+ atoms. In the fifth O2- site, O2- is bonded to three Cr2+ and two Zn2+ atoms to form distorted OZn2Cr3 square pyramids that share corners with two equivalent OZn2Cr3 square pyramids, corners with three OZnCr3 trigonal pyramids, and edges with two equivalent OZnCr3 trigonal pyramids. In the sixth O2- site, O2- is bonded to three Cr2+ and one Zn2+ atom to form a mixture of corner and edge-sharing OZnCr3 tetrahedra. In the seventh O2- site, O2- is bonded to three Cr2+ and one Zn2+ atom to form OZnCr3 trigonal pyramids that share a cornercorner with one OZnCr3 tetrahedra, corners with four OZnCr3 trigonal pyramids, and edges with two equivalent OZn2Cr3 square pyramids. In the eighth O2- site, O2- is bonded to two Cr2+ and two equivalent Zn2+ atoms to form distorted OZn2Cr2 trigonal pyramids that share corners with two equivalent OZn2Cr3 square pyramids, a cornercorner with one OZnCr3 tetrahedra, corners with four OZnCr3 trigonal pyramids, and an edgeedge with one OZnCr3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCrO2 by Materials Project

ZnCrO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.17 Å) Cr–O bond lengths. In the second Cr2+ site, Cr2+ is bonded to five O2- atoms to form distorted CrO5 trigonal bipyramids that share corners with four equivalent ZnO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, an edgeedge with one ZnO4 tetrahedra, edges with two equivalent CrO5 trigonal bipyramids, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 2.07–2.26 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with four equivalent ZnO4 tetrahedra, corners with two equivalent CrO5 trigonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one CrO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.01–2.17 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four equivalent CrO5 trigonal bipyramids, corners with four equivalent ZnO5 trigonal bipyramids, and an edgeedge with one CrO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.97–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cr2+ and one Zn2+ atom to form distorted OZnCr3 tetrahedra that share corners with two equivalent OZnCr3 tetrahedra, corners with four equivalent OZn3Cr2 trigonal bipyramids, and edges with three OZn3Cr2 trigonal bipyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr2+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded to two equivalent Cr2+ and three Zn2+ atoms to form distorted OZn3Cr2 trigonal bipyramids that share corners with four equivalent OZnCr3 tetrahedra, corners with three equivalent OZn3Cr2 trigonal bipyramids, an edgeedge with one OZnCr3 tetrahedra, and edges with three OZn3Cr2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to two equivalent Cr2+ and three Zn2+ atoms to form distorted OZn3Cr2 trigonal bipyramids that share corners with three equivalent OZn3Cr2 trigonal bipyramids, edges with two equivalent OZnCr3 tetrahedra, and edges with three OZn3Cr2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCrO2 by Materials Project

ZnCrO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to five O2- atoms to form CrO5 square pyramids that share corners with four CrO5 square pyramids, corners with four ZnO5 trigonal bipyramids, edges with two equivalent CrO5 square pyramids, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.99–2.19 Å. In the second Cr2+ site, Cr2+ is bonded to five O2- atoms to form CrO5 square pyramids that share corners with four CrO5 square pyramids, corners with two equivalent ZnO5 trigonal bipyramids, edges with two equivalent CrO5 square pyramids, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.92–2.16 Å. In the third Cr2+ site, Cr2+ is bonded to five O2- atoms to form distorted CrO5 square pyramids that share corners with four CrO5 square pyramids, corners with two equivalent ZnO5 trigonal bipyramids, edges with two equivalent CrO5 square pyramids, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.92–2.15 Å. In the fourth Cr2+ site, Cr2+ is bonded to five O2- atoms to form CrO5 square pyramids that share corners with four CrO5 square pyramids, corners with four ZnO5 trigonal bipyramids, edges with two equivalent CrO5 square pyramids, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.99–2.19 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with six CrO5 square pyramids, an edgeedge with one CrO5 square pyramid, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one CrO5 square pyramid. There are a spread of Zn–O bond distances ranging from 2.07–2.23 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with six CrO5 square pyramids, an edgeedge with one CrO5 square pyramid, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one CrO5 square pyramid. There are a spread of Zn–O bond distances ranging from 2.07–2.24 Å. In the third Zn2+ site, Zn2+ is bonded in a water-like geometry to two O2- atoms. There are one shorter (2.06 Å) and one longer (2.08 Å) Zn–O bond lengths. In the fourth Zn2+ site, Zn2+ is bonded in a water-like geometry to two O2- atoms. There are one shorter (2.07 Å) and one longer (2.08 Å) Zn–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cr2+ and one Zn2+ atom to form distorted OZnCr3 tetrahedra that share corners with two equivalent OZnCr3 tetrahedra and edges with two equivalent OZn3Cr2 trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr2+ atoms. In the fourth O2- site, O2- is bonded to three Cr2+ and one Zn2+ atom to form distorted OZnCr3 tetrahedra that share corners with two equivalent OZnCr3 tetrahedra and edges with two equivalent OZn3Cr2 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Cr2+ and three Zn2+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Cr2+ and three Zn2+ atoms to form distorted OZn3Cr2 trigonal bipyramids that share edges with two equivalent OZnCr3 tetrahedra and edges with two equivalent OZn3Cr2 trigonal bipyramids. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Cr2+ and three Zn2+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Cr2+ and three Zn2+ atoms to form distorted OZn3Cr2 trigonal bipyramids that share edges with two equivalent OZnCr3 tetrahedra and edges with two equivalent OZn3Cr2 trigonal bipyramids.

36 MATERIALS SCIENCE↗