Vacancies in sulfides facilitate fluid-induced solid-state diffusion and critical metals accumulation

This dataset contains pyrite EPMA geochemical analyses from the Zhongtiao meta-sedimentary rock-hosted Cu-Co deposits in Shanxi Province, China, along with density functional theory (DFT) calculation results on pyrite. It supports our study on fluid-induced solid-state diffusion and critical metal enrichment in sulfides.

Title: Supplementary Data 1

Description: Pyrite EPMA spot analysis results.

Title: Supplementary Data 2

Description: Concentrations profiles extracted from EPMA mapping dataset by XMapTools.

Title: Supplementary Data 3

Description: The activation energies for Fe atom and Fe vacancy calculated from the density functional calculations (DFT).

Title: Source Data

A brief description of source data:

Supplementary Information incudes the supplementary figures 1-10.

Supplementary Figure 1. Location of the studied pyrite samples.

Supplementary Figure 2. EPMA maps and chemical profiles of pyrite-I and pyrite-II.

Supplementary Figure 3. EPMA maps and chemical profiles of pyrite-I and pyrite-II.

Supplementary Figure 4. Four APT specimens are taken from the boundary between pyrite-Ia and Ib to locate the interface at the nanoscale.

Supplementary Figure 5. Illustrating the effect of dipping angle on measured diffusion profiles, correcting for the apparent diffusion path length due to the sample surface orientation with respect to the diffusion direction.

Supplementary Figure 6. The EPMA interaction volume simulated by Casino models.

Supplementary Figure 7. Locations of specimens for AC-TEM observations in selected pyrite grain.

Supplementary Figure 8. Simulated STEM results and the estimation of Fe-vacancy percent in pyrite.

Supplementary Figure 9. Fe-vacancy in the Co-depleted pyrite-Ib.

Supplementary Figure 10. The 65Cu concentration profiles on hydrothermal chalcopyrite products fitted by steady-state lattice diffusion models.

这个数据集包含来自中国山西省中条山变质沉积岩型铜钴矿床的黄铁矿电子探针显微分析（EPMA）地球化学数据，以及黄铁矿的密度泛函理论（DFT）计算结果。它为我们关于流体诱导的固态扩散及硫化物中关键金属富集的研究提供支持。

标题：补充数据1
描述：黄铁矿EPMA点分析结果。

标题：补充数据2
描述：通过XMapTools从EPMA mapping数据集中提取的浓度剖面。

标题：补充数据3
描述：从密度泛函理论（DFT）计算得到的Fe原子和Fe空位的活化能。

标题：源数据
源数据简要描述：
补充信息包括补充图1-10。
补充图1：研究用黄铁矿样品的位置。
补充图2：黄铁矿I和黄铁矿II的EPMA图谱及化学剖面。
补充图3：黄铁矿I和黄铁矿II的EPMA图谱及化学剖面。
补充图4：从黄铁矿Ia和Ib边界处采集的4个原子探针层析（APT）样品，用于在纳米尺度定位界面。
补充图5：说明倾斜角度对测量扩散剖面的影响，校正因样品表面取向相对于扩散方向而产生的表观扩散路径长度。
补充图6：通过Casino模型模拟的EPMA相互作用体积。
补充图7：选定黄铁矿颗粒中用于球差校正透射电子显微镜（AC-TEM）观察的样品位置。
补充图8：模拟的扫描透射电子显微镜（STEM）结果及黄铁矿中Fe空位百分比的估算。
补充图9：贫钴黄铁矿Ib中的Fe空位。
补充图10：利用稳态晶格扩散模型拟合的热液黄铜矿产物的65Cu浓度剖面。