Materials Data on Ti8Ni3(B4Ru9)2 by Materials Project
Ti8Ni3(Ru9B4)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to ten Ru and three B atoms. There are a spread of Ti–Ru bond distances ranging from 2.76–2.93 Å. There are a spread of Ti–B bond distances ranging from 2.60–2.90 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to eight Ru and four B atoms. There are four shorter (2.67 Å) and four longer (2.82 Å) Ti–Ru bond lengths. There are two shorter (2.72 Å) and two longer (2.82 Å) Ti–B bond lengths. In the third Ti site, Ti is bonded in a body-centered cubic geometry to eight Ru and one Ni atom. There are four shorter (2.55 Å) and four longer (2.59 Å) Ti–Ru bond lengths. The Ti–Ni bond length is 3.00 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to six Ti and two equivalent B atoms. Both Ru–B bond lengths are 2.17 Å. In the second Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent Ni and four equivalent B atoms. All Ru–Ni bond lengths are 2.84 Å. All Ru–B bond lengths are 2.20 Å. In the third Ru site, Ru is bonded in a 8-coordinate geometry to four equivalent Ti, two equivalent Ni, and two equivalent B atoms. Both Ru–Ni bond lengths are 2.54 Å. Both Ru–B bond lengths are 2.16 Å. In the fourth Ru site, Ru is bonded in a 8-coordinate geometry to four Ti and four B atoms. All Ru–B bond lengths are 2.21 Å. In the fifth Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Ni, and two equivalent B atoms. Both Ru–Ni bond lengths are 2.58 Å. Both Ru–B bond lengths are 2.15 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to one Ti, eight Ru, three equivalent Ni, and two equivalent B atoms. There are one shorter (2.46 Å) and two longer (2.98 Å) Ni–Ni bond lengths. Both Ni–B bond lengths are 2.54 Å. In the second Ni site, Ni is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to two Ti, six Ru, and one Ni atom. In the second B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1690996
- Report Number(s):
- mp-1217553
- Country of Publication:
- United States
- Language:
- English
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