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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZnCr2O4 by Materials Project

ZnCr2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent CrO6 octahedra. All Cr–O bond lengths are 2.03 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Zn–O bond lengths are 2.01 Å. O2- is bonded to three equivalent Cr3+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OZnCr3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCr2O4 by Materials Project

ZnCr2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, corners with two equivalent ZnO5 square pyramids, edges with four CrO6 octahedra, and edges with three ZnO5 square pyramids. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Cr–O bond distances ranging from 1.95–2.18 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, corners with four ZnO5 square pyramids, edges with four CrO6 octahedra, and a faceface with one ZnO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Cr–O bond distances ranging from 1.94–2.20 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, corners with four ZnO5 square pyramids, edges with four CrO6 octahedra, and a faceface with one ZnO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Cr–O bond distances ranging from 1.94–2.19 Å. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, corners with two equivalent ZnO5 square pyramids, edges with four CrO6 octahedra, and edges with three ZnO5 square pyramids. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Cr–O bond distances ranging from 1.95–2.18 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 six CrO6 octahedra, edges with three CrO6 octahedra, edges with two equivalent ZnO5 square pyramids, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–58°. There are a spread of Zn–O bond distances ranging from 2.09–2.15 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 square pyramids that share corners with six CrO6 octahedra, edges with three CrO6 octahedra, edges with two equivalent ZnO5 square pyramids, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–58°. There are a spread of Zn–O bond distances ranging from 2.09–2.14 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cr3+ and one Zn2+ atom to form OZnCr3 trigonal pyramids that share corners with two equivalent OZn2Cr3 square pyramids, corners with two equivalent OZnCr3 trigonal pyramids, edges with three OZn2Cr3 square pyramids, and edges with two equivalent OZn2Cr3 trigonal bipyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Cr3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Cr3+ atoms. In the fourth O2- site, O2- is bonded to three Cr3+ and one Zn2+ atom to form OZnCr3 trigonal pyramids that share corners with two equivalent OZn2Cr3 square pyramids, a cornercorner with one OZn2Cr3 trigonal bipyramid, corners with two equivalent OZnCr3 trigonal pyramids, and edges with three OZn2Cr3 square pyramids. In the fifth O2- site, O2- is bonded to three Cr3+ and two equivalent Zn2+ atoms to form OZn2Cr3 square pyramids that share corners with two equivalent OZn2Cr3 trigonal bipyramids, corners with two equivalent OZnCr3 trigonal pyramids, edges with four OZn2Cr3 square pyramids, an edgeedge with one OZn2Cr3 trigonal bipyramid, and edges with three OZnCr3 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Cr3+ and two equivalent Zn2+ atoms. In the seventh O2- site, O2- is bonded to three Cr3+ and two equivalent Zn2+ atoms to form OZn2Cr3 square pyramids that share corners with two equivalent OZnCr3 trigonal pyramids, edges with four OZn2Cr3 square pyramids, and edges with three OZnCr3 trigonal pyramids. In the eighth O2- site, O2- is bonded to three Cr3+ and two equivalent Zn2+ atoms to form distorted OZn2Cr3 trigonal bipyramids that share corners with two equivalent OZn2Cr3 square pyramids, a cornercorner with one OZnCr3 trigonal pyramid, an edgeedge with one OZn2Cr3 square pyramid, edges with two equivalent OZn2Cr3 trigonal bipyramids, and edges with two equivalent OZnCr3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCr2O4 by Materials Project

ZnCr2O4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent ZnO6 pentagonal pyramids, edges with six CrO6 octahedra, and an edgeedge with one ZnO6 pentagonal pyramid. There are a spread of Cr–O bond distances ranging from 1.99–2.09 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with six CrO6 octahedra and edges with two equivalent ZnO6 pentagonal pyramids. There are two shorter (1.98 Å) and four longer (2.04 Å) Cr–O bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with six equivalent CrO6 octahedra and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are two shorter (2.05 Å) and four longer (2.32 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.08 Å) and four longer (2.32 Å) Zn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the second O2- site, O2- is bonded to three Cr3+ and one Zn2+ atom to form OZnCr3 trigonal pyramids that share corners with four equivalent OZn2Cr3 trigonal bipyramids, corners with three equivalent OZnCr3 trigonal pyramids, and edges with four equivalent OZn2Cr3 trigonal bipyramids. In the third O2- site, O2- is bonded to three Cr3+ and two Zn2+ atoms to form distorted OZn2Cr3 trigonal bipyramids that share corners with five equivalent OZn2Cr3 trigonal bipyramids, corners with two equivalent OZnCr3 trigonal pyramids, edges with four equivalent OZn2Cr3 trigonal bipyramids, and edges with two equivalent OZnCr3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCr2O4 by Materials Project

ZnCr2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four CrO4 tetrahedra, edges with three CrO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.04 Å. In the second Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six CrO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Cr–O bond distances ranging from 1.91–2.00 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent CrO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four ZnO6 octahedra. There are one shorter (2.03 Å) and five longer (2.04 Å) Cr–O bond lengths. In the fifth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six CrO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Cr–O bond distances ranging from 1.90–2.00 Å. In the sixth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five CrO4 tetrahedra, edges with three CrO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.05 Å. In the seventh Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six CrO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Cr–O bond distances ranging from 1.90–2.00 Å. In the eighth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six CrO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Cr–O bond distances ranging from 1.91–2.02 Å. In the ninth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Cr–O bond distances ranging from 1.92–2.05 Å. There are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Zn–O bond distances ranging from 1.98–2.05 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six CrO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.12–2.14 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four CrO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.16 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six CrO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.12–2.14 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six CrO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four equivalent CrO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.11–2.14 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five CrO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.03–2.18 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cr3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cr3+ and two Zn2+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cr3+ and two Zn2+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cr3+ and two Zn2+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cr3+ and two Zn2+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr3+ and two Zn2+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗