Materials Data on Tb4In20Ni11 by Materials Project
Tb4Ni11In20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded in a 8-coordinate geometry to four Ni and eleven In atoms. There are a spread of Tb–Ni bond distances ranging from 3.12–3.29 Å. There are a spread of Tb–In bond distances ranging from 3.14–3.66 Å. In the second Tb site, Tb is bonded in a 9-coordinate geometry to four Ni and eleven In atoms. There are a spread of Tb–Ni bond distances ranging from 3.17–3.38 Å. There are a spread of Tb–In bond distances ranging from 3.14–3.74 Å. In the third Tb site, Tb is bonded in a 8-coordinate geometry to four Ni and eleven In atoms. There are a spread of Tb–Ni bond distances ranging from 3.10–3.29 Å. There are a spread of Tb–In bond distances ranging from 3.15–3.71 Å. In the fourth Tb site, Tb is bonded in a 9-coordinate geometry to four Ni and eleven In atoms. There are a spread of Tb–Ni bond distances ranging from 3.18–3.37 Å. There are a spread of Tb–In bond distances ranging from 3.14–3.77 Å. There are eleven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Tb and eight In atoms. There are a spread of Ni–In bond distances ranging from 2.65–3.06 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to three Ni and seven In atoms. There are a spread of Ni–Ni bond distances ranging from 2.59–2.87 Å. There are a spread of Ni–In bond distances ranging from 2.64–2.75 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Tb and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.65–2.72 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Tb and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.69–2.76 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Tb and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.63–2.78 Å. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Tb and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.65–2.71 Å. In the seventh Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Tb and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.64–2.77 Å. In the eighth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Tb and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.70–2.76 Å. In the ninth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Tb and eight In atoms. There are a spread of Ni–In bond distances ranging from 2.66–3.08 Å. In the tenth Ni site, Ni is bonded to four Ni and eight In atoms to form distorted face-sharing NiIn8Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.59 Å. There are a spread of Ni–In bond distances ranging from 2.65–3.14 Å. In the eleventh Ni site, Ni is bonded in a 10-coordinate geometry to three Ni and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.63–2.75 Å. There are twenty inequivalent In sites. In the first In site, In is bonded in a 3-coordinate geometry to two Tb, five Ni, and two equivalent In atoms. There are one shorter (3.29 Å) and one longer (3.32 Å) In–In bond lengths. In the second In site, In is bonded in a 5-coordinate geometry to three Tb, three Ni, and three In atoms. There are one shorter (2.95 Å) and two longer (3.09 Å) In–In bond lengths. In the third In site, In is bonded in a 12-coordinate geometry to two equivalent Tb and four Ni atoms. In the fourth In site, In is bonded in a 5-coordinate geometry to two Tb, five Ni, and two In atoms. There are one shorter (3.12 Å) and one longer (3.14 Å) In–In bond lengths. In the fifth In site, In is bonded in a 7-coordinate geometry to two Tb, five Ni, and two In atoms. There are one shorter (3.13 Å) and one longer (3.16 Å) In–In bond lengths. In the sixth In site, In is bonded in a 11-coordinate geometry to one Tb, four Ni, and six In atoms. There are a spread of In–In bond distances ranging from 2.94–3.09 Å. In the seventh In site, In is bonded in a 4-coordinate geometry to one Tb, four Ni, and five In atoms. There are a spread of In–In bond distances ranging from 3.04–3.09 Å. In the eighth In site, In is bonded in a 6-coordinate geometry to two equivalent Tb, four Ni, and one In atom. The In–In bond length is 3.02 Å. In the ninth In site, In is bonded in a 11-coordinate geometry to one Tb, four Ni, and six In atoms. There are a spread of In–In bond distances ranging from 3.00–3.08 Å. In the tenth In site, In is bonded in a 12-coordinate geometry to two equivalent Tb, four Ni, and one In atom. The In–In bond length is 3.00 Å. In the eleventh In site, In is bonded in a 5-coordinate geometry to two Tb, five Ni, and two equivalent In atoms. There are one shorter (3.31 Å) and one longer (3.35 Å) In–In bond lengths. In the twelfth In site, In is bonded in a 5-coordinate geometry to three Tb, three Ni, and three In atoms. There are a spread of In–In bond distances ranging from 2.95–3.11 Å. In the thirteenth In site, In is bonded in a 12-coordinate geometry to three Tb, four Ni, and five In atoms. Both In–In bond lengths are 3.11 Å. In the fourteenth In site, In is bonded in a 12-coordinate geometry to three Tb, three Ni, and six In atoms. There are one shorter (3.06 Å) and one longer (3.07 Å) In–In bond lengths. In the fifteenth In site, In is bonded in a 12-coordinate geometry to three Tb, four Ni, and five In atoms. In the sixteenth In site, In is bonded in a 4-coordinate geometry to one Tb, four Ni, and five In atoms. There are a spread of In–In bond distances ranging from 3.05–3.09 Å. In the seventeenth In site, In is bonded in a 12-coordinate geometry to three Tb, four Ni, and five In atoms. In the eighteenth In site, In is bonded in a 6-coordinate geometry to two equivalent Tb and four Ni atoms. In the nineteenth In site, In is bonded in a 12-coordinate geometry to three Tb, four Ni, and five In atoms. In the twentieth In site, In is bonded in a 12-coordinate geometry to three Tb, three Ni, and six In atoms.
- 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:
- 1280792
- Report Number(s):
- mp-648006
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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