DOI: 10.17188/1701440
title: Materials Data on Ca33Mo27O80 by Materials Project

description: Ca33Mo27O80 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six MoO5 square pyramids. There are two shorter (2.14 Å) and four longer (2.30 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.22–3.00 Å. In the third Ca site, Ca is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.20–2.80 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.22–3.01 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.96 Å. There are eight inequivalent Mo sites. In the first Mo site, Mo is bonded to five O atoms to form MoO5 square pyramids that share a cornercorner with one CaO6 octahedra and corners with four MoO5 square pyramids. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 2.01–2.17 Å. In the second Mo site, Mo is bonded to five O atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra and corners with four MoO5 square pyramids. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mo–O bond distances ranging from 1.99–2.15 Å. In the third Mo site, Mo is bonded to five O atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra and corners with four MoO5 square pyramids. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mo–O bond distances ranging from 2.00–2.17 Å. In the fourth Mo site, Mo is bonded to five O atoms to form MoO5 square pyramids that share a cornercorner with one CaO6 octahedra and corners with four equivalent MoO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are one shorter (1.97 Å) and four longer (2.16 Å) Mo–O bond lengths. In the fifth Mo site, Mo is bonded to five O atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra and corners with four equivalent MoO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.07 Å) and four longer (2.14 Å) Mo–O bond lengths. In the sixth Mo site, Mo is bonded to five O atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra and corners with four MoO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mo–O bond distances ranging from 2.02–2.15 Å. In the seventh Mo site, Mo is bonded to six O atoms to form corner-sharing MoO6 octahedra. There are two shorter (2.05 Å) and four longer (2.15 Å) Mo–O bond lengths. In the eighth Mo site, Mo is bonded to six O atoms to form corner-sharing MoO6 octahedra. There are two shorter (1.94 Å) and four longer (2.08 Å) Mo–O bond lengths. There are fourteen inequivalent O sites. In the first O site, O is bonded to two Ca and two equivalent Mo atoms to form OCa2Mo2 trigonal pyramids that share corners with two equivalent OCa4Mo2 octahedra, corners with two equivalent OCa4 tetrahedra, and corners with two equivalent OCa2Mo2 trigonal pyramids. The corner-sharing octahedral tilt angles are 54°. In the second O site, O is bonded to two equivalent Ca and two Mo atoms to form OCa2Mo2 trigonal pyramids that share corners with two equivalent OCa5Mo octahedra, corners with two equivalent OCa4 tetrahedra, and corners with two equivalent OCa2Mo2 trigonal pyramids. The corner-sharing octahedral tilt angles are 51°. In the third O site, O is bonded to two equivalent Ca and two Mo atoms to form OCa2Mo2 trigonal pyramids that share corners with two equivalent OCa4Mo2 octahedra, corners with two equivalent OCa4 tetrahedra, and corners with two equivalent OCa2Mo2 trigonal pyramids. The corner-sharing octahedral tilt angles are 58°. In the fourth O site, O is bonded in a 4-coordinate geometry to four Ca and two Mo atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to five Ca and one Mo atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two equivalent Ca and two Mo atoms. In the seventh O site, O is bonded to four Ca atoms to form OCa4 tetrahedra that share corners with four OCa4Mo2 octahedra and corners with four OCa2Mo2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 47–50°. In the eighth O site, O is bonded to four Ca and two Mo atoms to form distorted OCa4Mo2 octahedra that share a cornercorner with one OCa4Mo2 octahedra, corners with four equivalent OCa4 tetrahedra, and corners with four equivalent OCa2Mo2 trigonal pyramids. The corner-sharing octahedral tilt angles are 0°. In the ninth O site, O is bonded to five Ca and one Mo atom to form distorted OCa5Mo octahedra that share a cornercorner with one OCa5Mo octahedra, corners with four equivalent OCa4 tetrahedra, and corners with four equivalent OCa2Mo2 trigonal pyramids. The corner-sharing octahedral tilt angles are 0°. In the tenth O site, O is bonded to four equivalent Ca and two Mo atoms to form distorted OCa4Mo2 octahedra that share a cornercorner with one OCa4Mo2 octahedra, corners with four equivalent OCa4 tetrahedra, and corners with four equivalent OCa2Mo2 trigonal pyramids. The corner-sharing octahedral tilt angles are 0°. In the eleventh O site, O is bonded in a distorted see-saw-like geometry to two Ca and two Mo atoms. In the twelfth O site, O is bonded in a distorted see-saw-like geometry to two Ca and two Mo atoms. In the thirteenth O site, O is bonded in a distorted see-saw-like geometry to two Ca and two Mo atoms. In the fourteenth O site, O is bonded in a distorted see-saw-like geometry to two Ca and two Mo atoms.