Materials Data on Zr(US2)3 by Materials Project
Zr(US2)3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are three inequivalent U+3.33+ sites. In the first U+3.33+ site, U+3.33+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.73–3.30 Å. In the second U+3.33+ site, U+3.33+ is bonded to seven S2- atoms to form distorted US7 pentagonal bipyramids that share corners with two equivalent US7 pentagonal bipyramids, edges with four US7 pentagonal bipyramids, and edges with four equivalent ZrS7 pentagonal bipyramids. There are a spread of U–S bond distances ranging from 2.69–2.76 Å. In the third U+3.33+ site, U+3.33+ is bonded to seven S2- atoms to form distorted US7 pentagonal bipyramids that share corners with two equivalent US7 pentagonal bipyramids, corners with four equivalent ZrS7 pentagonal bipyramids, edges with two equivalent ZrS7 pentagonal bipyramids, and edges with four US7 pentagonal bipyramids. There are a spread of U–S bond distances ranging from 2.73–2.78 Å. Zr2+ is bonded to seven S2- atoms to form distorted ZrS7 pentagonal bipyramids that share corners with four equivalent US7 pentagonal bipyramids, edges with six US7 pentagonal bipyramids, and faces with two equivalent ZrS7 pentagonal bipyramids. There are a spread of Zr–S bond distances ranging from 2.66–2.80 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three U+3.33+ and two equivalent Zr2+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.33+ atoms. In the third S2- site, S2- is bonded to three U+3.33+ and two equivalent Zr2+ atoms to form distorted SZr2U3 square pyramids that share corners with eight SU5 square pyramids, edges with four SZr2U3 square pyramids, and edges with two equivalent SZrU4 trigonal bipyramids. In the fourth S2- site, S2- is bonded to four U+3.33+ and one Zr2+ atom to form distorted SZrU4 trigonal bipyramids that share corners with eight SU5 square pyramids, edges with four SZr2U3 square pyramids, and edges with two equivalent SZrU4 trigonal bipyramids. In the fifth S2- site, S2- is bonded to five U+3.33+ atoms to form distorted SU5 square pyramids that share corners with four equivalent SZr2U3 square pyramids, corners with four equivalent SZrU4 trigonal bipyramids, edges with four SU5 square pyramids, and edges with two equivalent SZrU4 trigonal bipyramids. In the sixth S2- site, S2- is bonded to three U+3.33+ and two equivalent Zr2+ atoms to form SZr2U3 square pyramids that share corners with four equivalent SZr2U3 square pyramids, corners with four equivalent SZrU4 trigonal bipyramids, and edges with six SU5 square pyramids.
- 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:
- 1720916
- Report Number(s):
- mp-1216014
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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