Materials Data on W by Materials Project

Abstract

W crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are thirteen inequivalent W sites. In the first W site, W is bonded to eight W atoms to form a mixture of distorted edge and corner-sharing WW8 hexagonal bipyramids. There are a spread of W–W bond distances ranging from 2.63–3.01 Å. In the second W site, W is bonded to eight W atoms to form distorted WW8 hexagonal bipyramids that share corners with seven WW8 hexagonal bipyramids, a cornercorner with one WW7 hexagonal pyramid, edges with twenty-three WW8 hexagonal bipyramids, and an edgeedge with one WW7 hexagonal pyramid. There are a spread of W–W bond distances ranging from 2.63–3.05 Å. In the third W site, W is bonded to seven W atoms to form distorted WW7 hexagonal pyramids that share corners with four WW8 hexagonal bipyramids, corners with seven WW7 hexagonal pyramids, edges with thirteen WW8 hexagonal bipyramids, and edges with four WW7 hexagonal pyramids. There are a spread of W–W bond distances ranging from 2.61–3.00 Å. In the fourth W site, W is bonded to eight W atoms to form distorted WW8 hexagonal bipyramids that share corners with seven WW8 hexagonal bipyramids, edges with nineteen WW8 hexagonal bipyramids, and edges with five WW7 hexagonal pyramids. There are a spread of W–W bond distances ranging from 2.63–3.04 Å. In the fifth W site, W is bonded to eight W atoms to form distorted WW8 hexagonal bipyramids that share corners with six WW8 hexagonal bipyramids, corners with two equivalent WW7 hexagonal pyramids, edges with seventeen WW8 hexagonal bipyramids, and edges with six WW7 hexagonal pyramids. There are a spread of W–W bond distances ranging from 2.63–2.70 Å. In the sixth W site, W is bonded to eight W atoms to form distorted WW8 hexagonal bipyramids that share corners with seven WW8 hexagonal bipyramids, a cornercorner with one WW7 hexagonal pyramid, edges with twenty-three WW8 hexagonal bipyramids, and an edgeedge with one WW7 hexagonal pyramid. There are a spread of W–W bond distances ranging from 2.63–3.03 Å. In the seventh W site, W is bonded to eight W atoms to form distorted WW8 hexagonal bipyramids that share corners with five WW8 hexagonal bipyramids, corners with two equivalent WW7 hexagonal pyramids, edges with twelve WW8 hexagonal bipyramids, and edges with eleven WW7 hexagonal pyramids. There are a spread of W–W bond distances ranging from 2.63–3.04 Å. In the eighth W site, W is bonded to eight W atoms to form distorted WW8 hexagonal bipyramids that share corners with five WW8 hexagonal bipyramids, corners with three WW7 hexagonal pyramids, edges with sixteen WW8 hexagonal bipyramids, and edges with seven WW7 hexagonal pyramids. There are a spread of W–W bond distances ranging from 2.63–3.01 Å. In the ninth W site, W is bonded to eight W atoms to form distorted WW8 hexagonal bipyramids that share corners with seven WW8 hexagonal bipyramids, a cornercorner with one WW7 hexagonal pyramid, and edges with twenty-four WW8 hexagonal bipyramids. There are two shorter (2.63 Å) and one longer (2.68 Å) W–W bond lengths. In the tenth W site, W is bonded to seven W atoms to form distorted WW7 hexagonal pyramids that share corners with four WW8 hexagonal bipyramids, corners with seven WW7 hexagonal pyramids, edges with twelve WW8 hexagonal bipyramids, and edges with five WW7 hexagonal pyramids. There are two shorter (2.63 Å) and one longer (2.64 Å) W–W bond lengths. In the eleventh W site, W is bonded to seven W atoms to form distorted WW7 hexagonal pyramids that share corners with five WW8 hexagonal bipyramids, corners with six WW7 hexagonal pyramids, edges with thirteen WW8 hexagonal bipyramids, and edges with four WW7 hexagonal pyramids. Both W–W bond lengths are 2.63 Å. In the twelfth W site, W is bonded to eight W atoms to form distorted WW8 hexagonal bipyramids that share corners with six WW8 hexagonal bipyramids, corners with two WW7 hexagonal pyramids, edges with twenty-three WW8 hexagonal bipyramids, and an edgeedge with one WW7 hexagonal pyramid. There are two shorter (2.63 Å) and one longer (2.70 Å) W–W bond lengths. In the thirteenth W site, W is bonded to eight W atoms to form distorted WW8 hexagonal bipyramids that share corners with six WW8 hexagonal bipyramids, a cornercorner with one WW7 hexagonal pyramid, edges with eighteen WW8 hexagonal bipyramids, and edges with six WW7 hexagonal pyramids. Both W–W bond lengths are 2.63 Å.