Materials Data on Mg3WN4 by Materials Project
Mg3WN4 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are thirty inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a trigonal planar geometry to three N3- atoms. All Mg–N bond lengths are 1.99 Å. In the second Mg2+ site, Mg2+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Mg–N bond lengths are 1.99 Å. In the third Mg2+ site, Mg2+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Mg–N bond lengths are 1.99 Å. In the fourth Mg2+ site, Mg2+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Mg–N bond lengths are 1.97 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Mg–N bond distances ranging from 2.08–2.70 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Mg–N bond distances ranging from 2.08–2.70 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Mg–N bond distances ranging from 2.08–2.70 Å. In the eighth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share a cornercorner with one MgN5 square pyramid, corners with two MgN4 tetrahedra, corners with four WN4 tetrahedra, and a cornercorner with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.13–2.25 Å. In the ninth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with two MgN4 tetrahedra, corners with four WN4 tetrahedra, and a cornercorner with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.13–2.25 Å. In the tenth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share a cornercorner with one MgN5 square pyramid, corners with two MgN4 tetrahedra, corners with four WN4 tetrahedra, and a cornercorner with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.13–2.25 Å. In the eleventh Mg2+ site, Mg2+ is bonded to five N3- atoms to form distorted MgN5 square pyramids that share a cornercorner with one MgN4 tetrahedra, corners with three WN4 tetrahedra, corners with two MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, and an edgeedge with one WN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.12–2.63 Å. In the twelfth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Mg–N bond distances ranging from 2.12–2.64 Å. In the thirteenth Mg2+ site, Mg2+ is bonded to five N3- atoms to form distorted MgN5 square pyramids that share a cornercorner with one MgN4 tetrahedra, corners with three WN4 tetrahedra, corners with two MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, and an edgeedge with one WN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.12–2.63 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to five N3- atoms to form distorted MgN5 square pyramids that share a cornercorner with one MgN4 tetrahedra, corners with three WN4 tetrahedra, corners with two MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, and an edgeedge with one WN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.12–2.63 Å. In the fifteenth Mg2+ site, Mg2+ is bonded to five N3- atoms to form distorted MgN5 square pyramids that share a cornercorner with one MgN4 tetrahedra, corners with three WN4 tetrahedra, corners with two MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, and an edgeedge with one WN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.12–2.63 Å. In the sixteenth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Mg–N bond distances ranging from 2.08–2.69 Å. In the seventeenth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Mg–N bond distances ranging from 2.08–2.69 Å. In the eighteenth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Mg–N bond distances ranging from 2.08–2.69 Å. In the nineteenth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Mg–N bond distances ranging from 2.08–2.69 Å. In the twentieth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Mg–N bond distances ranging from 2.08–2.69 Å. In the twenty-first Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Mg–N bond distances ranging from 2.08–2.69 Å. In the twenty-second Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share a cornercorner with one MgN5 square pyramid, corners with four WN4 tetrahedra, a cornercorner with one MgN4 trigonal pyramid, and an edgeedge with one MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.00–2.19 Å. In the twenty-third Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share a cornercorner with one MgN5 square pyramid, corners with four WN4 tetrahedra, a cornercorner with one MgN4 trigonal pyramid, and an edgeedge with one MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.00–2.19 Å. In the twenty-fourth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with four WN4 tetrahedra, a cornercorner with one MgN4 trigonal pyramid, and an edgeedge with one MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.00–2.19 Å. In the twenty-fifth Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 trigonal pyramids that share a cornercorner with one MgN5 square pyramid, corners with two equivalent MgN4 tetrahedra, corners with four WN4 tetrahedra, and a cornercorner with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.04–2.42 Å. In the twenty-sixth Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 trigonal pyramids that share corners with two MgN4 tetrahedra, corners with four WN4 tetrahedra, and a cornercorner with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.04–2.42 Å. In the twenty-seventh Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Mg–N bond distances ranging from 2.06–2.16 Å. In the twenty-eighth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with four WN4 tetrahedra, corners with three MgN4 trigonal pyramids, an edgeedge with one MgN5 square pyramid, and an edgeedge with one MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.05–2.12 Å. In the twenty-ninth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with four WN4 tetrahedra, corners with three MgN4 trigonal pyramids, an edgeedge with one MgN5 square pyramid, and an edgeedge with one MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.05–2.12 Å. In the thirtieth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with four WN4 tetrahedra, corners with three MgN4 trigonal pyramids, and an edgeedge with one MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.05–2.12 Å. There are eight inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two MgN5 square pyramids, corners with two MgN4 tetrahedra, a cornercorner with one MgN4 trigonal pyramid, and an edgeedge with one MgN5 square pyramid. There are a spread of W–N bond distances ranging from 1.85–1.93 Å. In the second W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share a cornercorner with one MgN5 square pyramid, corners with two MgN4 tetrahedra, a cornercorner with one MgN4 trigonal pyramid, and an edgeedge with one MgN5 square pyramid. There are a spread of W–N bond distances ranging from 1.85–1.93 Å. In the third W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two MgN5 square pyramids, corners with two MgN4 tetrahedra, and a cornercorner with one MgN4 trigonal pyramid. There are a spread of W–N bond distances ranging from 1.85–1.93 Å. In the fourth W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share a cornercorner with one MgN5 square pyramid, corners with two MgN4 tetrahedra, a cornercorner with one MgN4 trigonal pyramid, and an edgeedge with one MgN5 square pyramid. There are a spread of W–N bond distances ranging from 1.85–1.93 Å. In the fifth W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two MgN5 square pyramids, corners with two MgN4 tetrahedra, a cornercorner with one MgN4 trigonal pyramid, and an edgeedge with one MgN5 square pyramid. There are a spread of W–N bond distances ranging from 1.85–1.93 Å. In the sixth W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with four MgN4 tetrahedra and corners with four MgN4 trigonal pyramids. There are a spread of W–N bond distances ranging from 1.85–1.92 Å. In the seventh W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share a cornercorner with one MgN5 square pyramid, corners with two MgN4 tetrahedra, and corners with three MgN4 trigonal pyramids. There are a spread of W–N bond distances ranging from 1.83–1.94 Å. In the eighth W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two MgN4 tetrahedra and corners with three MgN4 trigonal pyramids. There are a spread of W–N bond distances ranging from 1.83–1.94 Å. There are seventeen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Mg2+ and one W6+ atom to form distorted NMg4W trigonal bipyramids that share corners with two equivalent NMg4W square pyramids, corners with two NMg3W tetrahedra, and corners with three NMg4W trigonal bipyramids. In the second N3- site, N3- is bonded to four Mg2+ and one W6+ atom to form distorted NMg4W trigonal bipyramids that share corners with two equivalent NMg4W square pyramids, corners with two NMg3W tetrahedra, and corners with three NMg4W trigonal bipyramids. In the third N3- site, N3- is bonded to four Mg2+ and one W6+ atom to form distorted NMg4W trigonal bipyramids that share corners with two equivalent NMg4W square pyramids, corners with two NMg3W tetrahedra, and corners with three NMg4W trigonal bipyramids. The N–Mg bond length is 2.25 Å. In the fourth N3- site, N3- is bonded to three Mg2+ and one W6+ atom to form NMg3W tetrahedra that share corners with six NMg3W tetrahedra and corners with two equivalent NMg4W trigonal bipyramids. In the fifth N3- site, N3- is bonded in a 4-coordinate geometry to three Mg2+ and one W6+ atom. In the sixth N3- site, N3- is bonded in a 4-coordinate geometry to three Mg2+ and one W6+ atom. In the seventh N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to two Mg2+ and one W6+ atom. In the eighth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to two Mg2+ and one W6+ atom. The N–Mg bond length is 2.13 Å. In the ninth N3- site, N3- is bonded in a distorted see-saw-like geometry to three Mg2+ and one W6+ atom. In the tenth N3- site, N3- is bonded in a distorted see-saw-like geometry to three Mg2+ and one W6+ atom. In the eleventh N3- site, N3- is bonded to three Mg2+ and one W6+ atom to form NMg3W tetrahedra that share a cornercorner with one NMg4W square pyramid, corners with seven NMg3W tetrahedra, and a cornercorner with one NMg4W trigonal bipyramid. In the twelfth N3- site, N3- is bonded to three Mg2+ and one W6+ atom to form NMg3W tetrahedra that share corners with seven NMg3W tetrahedra, a cornercorner with one NMg4W trigonal bipyramid, and an ed
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1718239
- Report Number(s):
- mp-1030015
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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