Title: Materials Data on W43N38 by Materials Project

Abstract

W43N38 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one W43N38 sheet oriented in the (2, 0, -1) direction. there are forty-three inequivalent W sites. In the first W site, W is bonded to six N atoms to form edge-sharing WN6 octahedra. There are a spread of W–N bond distances ranging from 2.07–2.29 Å. In the second W site, W is bonded to six N atoms to form edge-sharing WN6 octahedra. There are a spread of W–N bond distances ranging from 2.15–2.22 Å. In the third W site, W is bonded in a 3-coordinate geometry to three N atoms. There are one shorter (2.05 Å) and two longer (2.18 Å) W–N bond lengths. In the fourth W site, W is bonded to six N atoms to form distorted edge-sharing WN6 octahedra. There are a spread of W–N bond distances ranging from 2.00–2.37 Å. In the fifth W site, W is bonded in a 3-coordinate geometry to three N atoms. There are two shorter (2.16 Å) and one longer (2.18 Å) W–N bond lengths. In the sixth W site, W is bonded to six N atoms to form distorted edge-sharing WN6 octahedra. There are amore » spread of W–N bond distances ranging from 1.98–2.38 Å. In the seventh W site, W is bonded in a 3-coordinate geometry to three N atoms. There are two shorter (2.12 Å) and one longer (2.16 Å) W–N bond lengths. In the eighth W site, W is bonded to six N atoms to form edge-sharing WN6 octahedra. There are a spread of W–N bond distances ranging from 2.03–2.31 Å. In the ninth W site, W is bonded in a 3-coordinate geometry to three N atoms. All W–N bond lengths are 2.14 Å. In the tenth W site, W is bonded in a 3-coordinate geometry to three N atoms. There are two shorter (2.13 Å) and one longer (2.15 Å) W–N bond lengths. In the eleventh W site, W is bonded to six N atoms to form edge-sharing WN6 octahedra. There are a spread of W–N bond distances ranging from 2.02–2.30 Å. In the twelfth W site, W is bonded to six N atoms to form edge-sharing WN6 octahedra. There are a spread of W–N bond distances ranging from 1.99–2.33 Å. In the thirteenth W site, W is bonded in a 3-coordinate geometry to three N atoms. All W–N bond lengths are 2.14 Å. In the fourteenth W site, W is bonded in a 3-coordinate geometry to three N atoms. All W–N bond lengths are 2.14 Å. In the fifteenth W site, W is bonded to six N atoms to form edge-sharing WN6 octahedra. There are a spread of W–N bond distances ranging from 2.00–2.32 Å. In the sixteenth W site, W is bonded to six N atoms to form edge-sharing WN6 octahedra. There are a spread of W–N bond distances ranging from 2.00–2.32 Å. In the seventeenth W site, W is bonded in a 3-coordinate geometry to three N atoms. All W–N bond lengths are 2.14 Å. In the eighteenth W site, W is bonded in a 3-coordinate geometry to three N atoms. All W–N bond lengths are 2.14 Å. In the nineteenth W site, W is bonded to six N atoms to form edge-sharing WN6 octahedra. There are a spread of W–N bond distances ranging from 2.00–2.32 Å. In the twentieth W site, W is bonded in a 3-coordinate geometry to three N atoms. All W–N bond lengths are 2.14 Å. In the twenty-first W site, W is bonded to six N atoms to form edge-sharing WN6 octahedra. There are a spread of W–N bond distances ranging from 2.00–2.32 Å. In the twenty-second W site, W is bonded in a 3-coordinate geometry to three N atoms. There are two shorter (2.13 Å) and one longer (2.14 Å) W–N bond lengths. In the twenty-third W site, W is bonded to six N atoms to form edge-sharing WN6 octahedra. There are a spread of W–N bond distances ranging from 2.02–2.31 Å. In the twenty-fourth W site, W is bonded to six N atoms to form edge-sharing WN6 octahedra. There are a spread of W–N bond distances ranging from 1.98–2.34 Å. In the twenty-fifth W site, W is bonded in a 3-coordinate geometry to three N atoms. There are two shorter (2.13 Å) and one longer (2.14 Å) W–N bond lengths. In the twenty-sixth W site, W is bonded in a 3-coordinate geometry to three N atoms. There are one shorter (2.09 Å) and two longer (2.15 Å) W–N bond lengths. In the twenty-seventh W site, W is bonded in a 3-coordinate geometry to three N atoms. There are two shorter (2.13 Å) and one longer (2.14 Å) W–N bond lengths. In the twenty-eighth W site, W is bonded in a 3-coordinate geometry to three N atoms. There are two shorter (2.17 Å) and one longer (2.18 Å) W–N bond lengths. In the twenty-ninth W site, W is bonded to six N atoms to form edge-sharing WN6 octahedra. There are a spread of W–N bond distances ranging from 2.13–2.23 Å. In the thirtieth W site, W is bonded to six N atoms to form edge-sharing WN6 octahedra. There are a spread of W–N bond distances ranging from 2.07–2.30 Å. In the thirty-first W site, W is bonded to six N atoms to form edge-sharing WN6 octahedra. There are a spread of W–N bond distances ranging from 2.15–2.22 Å. In the thirty-second W site, W is bonded in a 3-coordinate geometry to three N atoms. There are one shorter (2.09 Å) and two longer (2.18 Å) W–N bond lengths. In the thirty-third W site, W is bonded in a 3-coordinate geometry to three N atoms. There are two shorter (2.13 Å) and one longer (2.16 Å) W–N bond lengths. In the thirty-fourth W site, W is bonded to six N atoms to form edge-sharing WN6 octahedra. There are a spread of W–N bond distances ranging from 2.07–2.29 Å. In the thirty-fifth W site, W is bonded in a 3-coordinate geometry to three N atoms. There are two shorter (2.16 Å) and one longer (2.18 Å) W–N bond lengths. In the thirty-sixth W site, W is bonded in a 3-coordinate geometry to three N atoms. All W–N bond lengths are 2.16 Å. In the thirty-seventh W site, W is bonded in a 3-coordinate geometry to three N atoms. There are one shorter (2.16 Å) and two longer (2.17 Å) W–N bond lengths. In the thirty-eighth W site, W is bonded to six N atoms to form edge-sharing WN6 octahedra. There are a spread of W–N bond distances ranging from 2.16–2.21 Å. In the thirty-ninth W site, W is bonded in a 3-coordinate geometry to three N atoms. There are one shorter (2.10 Å) and two longer (2.14 Å) W–N bond lengths. In the fortieth W site, W is bonded in a 3-coordinate geometry to three N atoms. There are two shorter (2.15 Å) and one longer (2.17 Å) W–N bond lengths. In the forty-first W site, W is bonded to six N atoms to form edge-sharing WN6 octahedra. There are a spread of W–N bond distances ranging from 2.13–2.20 Å. In the forty-second W site, W is bonded in a 3-coordinate geometry to three N atoms. All W–N bond lengths are 2.17 Å. In the forty-third W site, W is bonded in a 3-coordinate geometry to three N atoms. There are two shorter (2.12 Å) and one longer (2.17 Å) W–N bond lengths. There are thirty-eight inequivalent N sites. In the first N site, N is bonded to six W atoms to form distorted NW6 pentagonal pyramids that share a cornercorner with one NW4 trigonal pyramid, edges with six NW6 pentagonal pyramids, and edges with two equivalent NW5 trigonal bipyramids. In the second N site, N is bonded to six W atoms to form distorted NW6 pentagonal pyramids that share corners with two equivalent NW5 trigonal bipyramids, edges with six NW6 pentagonal pyramids, an edgeedge with one NW5 trigonal bipyramid, and edges with two equivalent NW4 trigonal pyramids. In the third N site, N is bonded to five W atoms to form distorted NW5 trigonal bipyramids that share corners with three NW6 pentagonal pyramids, edges with three NW6 pentagonal pyramids, edges with two equivalent NW5 trigonal bipyramids, and edges with two equivalent NW4 trigonal pyramids. In the fourth N site, N is bonded to six W atoms to form distorted NW6 pentagonal pyramids that share corners with two equivalent NW4 trigonal pyramids, edges with six NW6 pentagonal pyramids, and an edgeedge with one NW4 trigonal pyramid. In the fifth N site, N is bonded to four W atoms to form NW4 trigonal pyramids that share corners with three NW6 pentagonal pyramids, corners with two equivalent NW4 trigonal pyramids, edges with three NW6 pentagonal pyramids, and edges with two equivalent NW5 trigonal bipyramids. In the sixth N site, N is bonded to six W atoms to form distorted edge-sharing NW6 pentagonal pyramids. In the seventh N site, N is bonded in a distorted T-shaped geometry to three W atoms. In the eighth N site, N is bonded to six W atoms to form distorted edge-sharing NW6 pentagonal pyramids. In the ninth N site, N is bonded in a distorted T-shaped geometry to three W atoms. In the tenth N site, N is bonded to six W atoms to form distorted edge-sharing NW6 pentagonal pyramids. In the eleventh N site, N is bonded in a distorted T-shaped geometry to three W atoms. In the twelfth N site, N is bonded to six W atoms to form distorted edge-sharing NW6 pentagonal pyramids. In the thirteenth N site, N is bonded in a distorted T-shaped geometry to three W atoms. In the fourteenth N site, N is bonded to six W atoms to form distorted edge-sharing NW6 pentagonal pyramids. In the fifteenth N site, N is bonded in a distorted T-shaped geometry to three W atoms. In the sixteenth N site, N is bonded to six W atoms to form distorted edge-sharing NW6 pentagonal pyramids. In the seventeenth N site, N is bonded in a distorted T-shaped geometry to three W atoms. In the eighteenth N site, N is bonded to six W atoms to form distorted edge-sharing NW6 pentagonal pyramids. In the nineteenth N site, N is bonded in a distorted T-shaped geometry to three W atoms. In the twentieth N site, N is bonded to six W atoms to form distorted edge-sharing NW6 pentagonal pyramids. In the twenty-first N site, N is bonded in a distorted T-shaped geometry to three W atoms. In the twenty-second N site, N is bonded to six W atoms to form distorted NW6 pentagonal pyramids that share a cornercorner with one NW5 trigonal bipyramid and edges with six NW6 pentagonal pyramids. In the twenty-third N site, N is bonded in a distorted T-shaped geometry to three W atoms. In the twenty-fourth N site, N is bonded to six W atoms to form distorted NW6 pentagonal pyramids that share edges with six NW6 pentagonal pyramids and edges with two equivalent NW5 trigonal bipyramids. In the twenty-fifth N site, N is bonded in a distorted T-shaped geometry to three W atoms. In the twenty-sixth N site, N is bonded to six W atoms to form distorted NW6 pentagonal pyramids that share corners with three NW5 trigonal bipyramids, edges with six NW6 pentagonal pyramids, and an edgeedge with one NW5 trigonal bipyramid. In the twenty-seventh N site, N is bonded to five W atoms to form distorted NW5 trigonal bipyramids that share corners with three NW6 pentagonal pyramids, edges with three NW6 pentagonal pyramids, and edges with two equivalent NW5 trigonal bipyramids. In the twenty-eighth N site, N is bonded to six W atoms to form distorted NW6 pentagonal pyramids that share edges with six NW6 pentagonal pyramids and edges with two equivalent NW5 trigonal bipyramids. In the twenty-ninth N site, N is bonded in a rectangular see-saw-like geometry to four W atoms. In the thirtieth N site, N is bonded to six W atoms to form distorted NW6 pentagonal pyramids that share corners with three NW5 trigonal bipyramids, edges with six NW6 pentagonal pyramids, and an edgeedge with one NW5 trigonal bipyramid. In the thirty-first N site, N is bonded to five W atoms to form distorted NW5 trigonal bipyramids that share corners with three NW6 pentagonal pyramids, edges with three NW6 pentagonal pyramids, and edges with two equivalent NW5 trigonal bipyramids. In the thirty-second N site, N is bonded to six W atoms to form distorted NW6 pentagonal pyramids that share a cornercorner with one NW6 pentagonal pyramid, edges with six NW6 pentagonal pyramids, and edges with two equivalent NW5 trigonal bipyramids. In the thirty-third N site, N is bonded in a rectangular see-saw-like geometry to four W atoms. In the thirty-fourth N site, N is bonded to six W atoms to form distorted NW6 pentagonal pyramids that share corners with two equivalent NW5 trigonal bipyramids, edges with eight NW6 pentagonal pyramids, and an edgeedge wit« less

Authors:

The Materials Project

Publication Date:

Mon Oct 28 00:00:00 EDT 2013

Other Number(s):

mp-674509

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; W43N38; N-W

OSTI Identifier:

1282510

DOI:

https://doi.org/10.17188/1282510