Materials Data on Ni3W6C by Materials Project
W6Ni3C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eighteen inequivalent W sites. In the first W site, W is bonded in a 3-coordinate geometry to three Ni and one C atom. There are two shorter (2.67 Å) and one longer (2.93 Å) W–Ni bond lengths. The W–C bond length is 2.16 Å. In the second W site, W is bonded in a 2-coordinate geometry to four Ni atoms. There are a spread of W–Ni bond distances ranging from 2.67–2.98 Å. In the third W site, W is bonded in a 3-coordinate geometry to four Ni and one C atom. There are a spread of W–Ni bond distances ranging from 2.66–2.96 Å. The W–C bond length is 2.15 Å. In the fourth W site, W is bonded in a 2-coordinate geometry to four Ni and two equivalent C atoms. There are a spread of W–Ni bond distances ranging from 2.67–2.87 Å. Both W–C bond lengths are 2.13 Å. In the fifth W site, W is bonded in a 4-coordinate geometry to four Ni and two equivalent C atoms. There are a spread of W–Ni bond distances ranging from 2.66–2.88 Å. Both W–C bond lengths are 2.13 Å. In the sixth W site, W is bonded in a 2-coordinate geometry to four Ni and two equivalent C atoms. There are a spread of W–Ni bond distances ranging from 2.66–2.88 Å. Both W–C bond lengths are 2.13 Å. In the seventh W site, W is bonded in a 3-coordinate geometry to three Ni and one C atom. There are a spread of W–Ni bond distances ranging from 2.66–2.91 Å. The W–C bond length is 2.17 Å. In the eighth W site, W is bonded in a 1-coordinate geometry to four Ni and one C atom. There are a spread of W–Ni bond distances ranging from 2.67–2.97 Å. The W–C bond length is 2.16 Å. In the ninth W site, W is bonded in a 3-coordinate geometry to four Ni and one C atom. There are a spread of W–Ni bond distances ranging from 2.66–2.97 Å. The W–C bond length is 2.17 Å. In the tenth W site, W is bonded in a 2-coordinate geometry to four Ni and two C atoms. There are a spread of W–Ni bond distances ranging from 2.68–2.88 Å. There are one shorter (2.12 Å) and one longer (2.13 Å) W–C bond lengths. In the eleventh W site, W is bonded in a 3-coordinate geometry to four Ni and one C atom. There are a spread of W–Ni bond distances ranging from 2.66–2.98 Å. The W–C bond length is 2.16 Å. In the twelfth W site, W is bonded in a 2-coordinate geometry to four Ni and two C atoms. There are a spread of W–Ni bond distances ranging from 2.67–2.89 Å. There are one shorter (2.12 Å) and one longer (2.13 Å) W–C bond lengths. In the thirteenth W site, W is bonded in a 6-coordinate geometry to six Ni atoms. There are four shorter (2.44 Å) and two longer (2.45 Å) W–Ni bond lengths. In the fourteenth W site, W is bonded in a 6-coordinate geometry to six Ni atoms. All W–Ni bond lengths are 2.44 Å. In the fifteenth W site, W is bonded in a 6-coordinate geometry to six Ni atoms. There are a spread of W–Ni bond distances ranging from 2.43–2.45 Å. In the sixteenth W site, W is bonded in a 6-coordinate geometry to six Ni atoms. There are two shorter (2.44 Å) and four longer (2.45 Å) W–Ni bond lengths. In the seventeenth W site, W is bonded in a 6-coordinate geometry to six Ni atoms. There are four shorter (2.44 Å) and two longer (2.45 Å) W–Ni bond lengths. In the eighteenth W site, W is bonded in a 6-coordinate geometry to six Ni atoms. There are two shorter (2.44 Å) and four longer (2.45 Å) W–Ni bond lengths. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to six W and three Ni atoms. All Ni–Ni bond lengths are 2.63 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to nine W and three Ni atoms. All Ni–Ni bond lengths are 2.66 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to nine W and three Ni atoms. There are one shorter (2.65 Å) and two longer (2.66 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to nine W and three Ni atoms. Both Ni–Ni bond lengths are 2.68 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to nine W and three Ni atoms. Both Ni–Ni bond lengths are 2.65 Å. In the sixth Ni site, Ni is bonded in a 12-coordinate geometry to nine W and three Ni atoms. Both Ni–Ni bond lengths are 2.67 Å. In the seventh Ni site, Ni is bonded in a 12-coordinate geometry to nine W and three Ni atoms. The Ni–Ni bond length is 2.68 Å. In the eighth Ni site, Ni is bonded in a 12-coordinate geometry to nine W and three Ni atoms. The Ni–Ni bond length is 2.67 Å. In the ninth Ni site, Ni is bonded in a 12-coordinate geometry to nine W and three Ni atoms. The Ni–Ni bond length is 2.66 Å. There are three inequivalent C sites. In the first C site, C is bonded to six W atoms to form corner-sharing CW6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. In the second C site, C is bonded to six W atoms to form corner-sharing CW6 octahedra. The corner-sharing octahedral tilt angles are 41°. In the third C site, C is bonded to six W atoms to form corner-sharing CW6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°.
- 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:
- 1753223
- Report Number(s):
- mp-1220975
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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