Materials Data on K6Tl17 by Materials Project

K6Tl17 is beta Plutonium-derived structured and crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to ten Tl atoms. There are a spread of K–Tl bond distances ranging from 3.67–3.93 Å. In the second K site, K is bonded in a 8-coordinate geometry to two equivalent K and eight Tl atoms. Both K–K bond lengths are 4.05 Å. There are a spread of K–Tl bond distances ranging from 3.77–3.87 Å. In the third K site, K is bonded in a 10-coordinate geometry to twelve Tl atoms. There are a spread of K–Tl bond distances ranging from 3.92–4.21 Å. In the fourth K site, K is bonded in a 9-coordinate geometry to one K and nine Tl atoms. The K–K bond length is 4.26 Å. There are a spread of K–Tl bond distances ranging from 3.66–3.99 Å. In the fifth K site, K is bonded in a 2-coordinate geometry to four K and nine Tl atoms. There are a spread of K–Tl bond distances ranging from 3.67–4.12 Å. There are twelve inequivalent Tl sites. In the first Tl site, Tl is bonded in a 10-coordinate geometry to five K and five Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.34–3.52 Å. In the second Tl site, Tl is bonded in a 12-coordinate geometry to three K and nine Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.35–3.66 Å. In the third Tl site, Tl is bonded in a 12-coordinate geometry to three K and nine Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.23–3.50 Å. In the fourth Tl site, Tl is bonded in a 2-coordinate geometry to two K and seven Tl atoms. There are one shorter (3.48 Å) and two longer (3.52 Å) Tl–Tl bond lengths. In the fifth Tl site, Tl is bonded in a 12-coordinate geometry to four K and eight Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.18–3.41 Å. In the sixth Tl site, Tl is bonded in a 12-coordinate geometry to three K and nine Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.32–3.64 Å. In the seventh Tl site, Tl is bonded in a 2-coordinate geometry to two equivalent K and five Tl atoms. The Tl–Tl bond length is 3.47 Å. In the eighth Tl site, Tl is bonded to four K and eight Tl atoms to form distorted TlK4Tl8 cuboctahedra that share corners with two equivalent TlK2Tl10 cuboctahedra and faces with four equivalent TlK4Tl8 cuboctahedra. In the ninth Tl site, Tl is bonded to four K and eight Tl atoms to form TlK4Tl8 cuboctahedra that share corners with two equivalent TlK4Tl8 cuboctahedra and faces with four TlK2Tl10 cuboctahedra. Both Tl–Tl bond lengths are 3.36 Å. In the tenth Tl site, Tl is bonded to two K and ten Tl atoms to form a mixture of distorted face and corner-sharing TlK2Tl10 cuboctahedra. Both Tl–Tl bond lengths are 3.39 Å. In the eleventh Tl site, Tl is bonded in a 4-coordinate geometry to four K and five Tl atoms. In the twelfth Tl site, Tl is bonded in a 2-coordinate geometry to two equivalent K and eight Tl atoms.

K₆Tl₁₇为β相钚衍生的晶体结构，结晶于正交晶系Cccm空间群。该结构为三维结构，存在5个不等价的钾（K）位点。在第一个钾位点中，钾原子以10配位几何构型与10个铊（Tl）原子成键，K-Tl键长分布范围为3.67~3.93 Å。在第二个钾位点中，钾原子以8配位几何构型与2个等价的钾原子及8个铊原子成键，K-K键长均为4.05 Å，K-Tl键长分布范围为3.77~3.87 Å。在第三个钾位点中，钾原子以10配位几何构型与12个铊原子成键，K-Tl键长分布范围为3.92~4.21 Å。在第四个钾位点中，钾原子以9配位几何构型与1个钾原子及9个铊原子成键，K-K键长为4.26 Å，K-Tl键长分布范围为3.66~3.99 Å。在第五个钾位点中，钾原子以2配位几何构型与4个钾原子及9个铊原子成键，K-Tl键长分布范围为3.67~4.12 Å。体系中存在12个不等价的铊（Tl）位点。在第一个铊位点中，铊原子以10配位几何构型与5个钾原子及5个铊原子成键，Tl-Tl键长分布范围为3.34~3.52 Å。在第二个铊位点中，铊原子以12配位几何构型与3个钾原子及9个铊原子成键，Tl-Tl键长分布范围为3.35~3.66 Å。在第三个铊位点中，铊原子以12配位几何构型与3个钾原子及9个铊原子成键，Tl-Tl键长分布范围为3.23~3.50 Å。在第四个铊位点中，铊原子以2配位几何构型与2个钾原子及7个铊原子成键，存在1条较短的Tl-Tl键（3.48 Å）与2条较长的Tl-Tl键（均为3.52 Å）。在第五个铊位点中，铊原子以12配位几何构型与4个钾原子及8个铊原子成键，Tl-Tl键长分布范围为3.18~3.41 Å。在第六个铊位点中，铊原子以12配位几何构型与3个钾原子及9个铊原子成键，Tl-Tl键长分布范围为3.32~3.64 Å。在第七个铊位点中，铊原子以2配位几何构型与2个等价的钾原子及5个铊原子成键，Tl-Tl键长为3.47 Å。在第八个铊位点中，铊原子与4个钾原子及8个铊原子成键，形成畸变的TlK₄Tl₈立方八面体，该多面体与2个等价的TlK₂Tl₁₀立方八面体共顶角，并与4个等价的TlK₄Tl₈立方八面体共面。在第九个铊位点中，铊原子与4个钾原子及8个铊原子成键，形成TlK₄Tl₈立方八面体，该多面体与2个等价的TlK₄Tl₈立方八面体共顶角，并与4个TlK₂Tl₁₀立方八面体共面，Tl-Tl键长均为3.36 Å。在第十个铊位点中，铊原子与2个钾原子及10个铊原子成键，形成兼具畸变面共享与顶角共享结构的TlK₂Tl₁₀立方八面体，Tl-Tl键长均为3.39 Å。在第十一个铊位点中，铊原子以4配位几何构型与4个钾原子及5个铊原子成键。在第十二个铊位点中，铊原子以2配位几何构型与2个等价的钾原子及8个铊原子成键。