Materials Data on Y16Se16F15 by Materials Project

Y16Se16F15 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are sixteen inequivalent Y sites. In the first Y site, Y is bonded to four Se and three F atoms to form a mixture of distorted edge and corner-sharing YSe4F3 pentagonal bipyramids. There are a spread of Y–Se bond distances ranging from 2.85–2.94 Å. There are two shorter (2.32 Å) and one longer (2.37 Å) Y–F bond lengths. In the second Y site, Y is bonded to four Se and three F atoms to form a mixture of distorted edge and corner-sharing YSe4F3 pentagonal bipyramids. There are two shorter (2.86 Å) and two longer (2.95 Å) Y–Se bond lengths. There are two shorter (2.31 Å) and one longer (2.36 Å) Y–F bond lengths. In the third Y site, Y is bonded to four Se and three F atoms to form distorted YSe4F3 pentagonal bipyramids that share corners with two equivalent YSe2F5 hexagonal pyramids, corners with four YSe4F3 pentagonal bipyramids, edges with two equivalent YSe6 octahedra, and edges with four YSe4F3 pentagonal bipyramids. There are a spread of Y–Se bond distances ranging from 2.85–2.94 Å. There are two shorter (2.30 Å) and one longer (2.36 Å) Y–F bond lengths. In the fourth Y site, Y is bonded to four Se and three F atoms to form distorted YSe4F3 pentagonal bipyramids that share corners with two equivalent YSe2F4 octahedra, corners with four YSe4F3 pentagonal bipyramids, edges with two equivalent YSe6 octahedra, and edges with four YSe4F3 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Y–Se bond distances ranging from 2.85–2.94 Å. There are two shorter (2.31 Å) and one longer (2.36 Å) Y–F bond lengths. In the fifth Y site, Y is bonded to two Se and four F atoms to form distorted YSe2F4 octahedra that share corners with two equivalent YSe2F5 hexagonal pyramids, corners with six YSe2F4 octahedra, corners with two equivalent YSe4F3 pentagonal bipyramids, and edges with two equivalent YSe4F3 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–59°. Both Y–Se bond lengths are 2.85 Å. There are a spread of Y–F bond distances ranging from 2.24–2.42 Å. In the sixth Y site, Y is bonded to two Se and five F atoms to form distorted YSe2F5 hexagonal pyramids that share corners with six YSe6 octahedra, corners with two equivalent YSe4F3 pentagonal bipyramids, edges with two equivalent YSe2F5 hexagonal pyramids, and edges with two equivalent YSe4F3 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–61°. There are one shorter (2.82 Å) and one longer (2.87 Å) Y–Se bond lengths. There are a spread of Y–F bond distances ranging from 2.36–2.50 Å. In the seventh Y site, Y is bonded to four Se and three F atoms to form a mixture of distorted edge and corner-sharing YSe4F3 pentagonal bipyramids. There are a spread of Y–Se bond distances ranging from 2.86–2.94 Å. There are two shorter (2.30 Å) and one longer (2.36 Å) Y–F bond lengths. In the eighth Y site, Y is bonded to four Se and three F atoms to form a mixture of distorted edge and corner-sharing YSe4F3 pentagonal bipyramids. There are a spread of Y–Se bond distances ranging from 2.85–2.94 Å. There are two shorter (2.31 Å) and one longer (2.37 Å) Y–F bond lengths. In the ninth Y site, Y is bonded to four Se and three F atoms to form a mixture of distorted edge and corner-sharing YSe4F3 pentagonal bipyramids. There are a spread of Y–Se bond distances ranging from 2.85–2.94 Å. There are two shorter (2.31 Å) and one longer (2.37 Å) Y–F bond lengths. In the tenth Y site, Y is bonded to four Se and three F atoms to form a mixture of distorted edge and corner-sharing YSe4F3 pentagonal bipyramids. There are a spread of Y–Se bond distances ranging from 2.84–2.93 Å. There are two shorter (2.31 Å) and one longer (2.37 Å) Y–F bond lengths. In the eleventh Y site, Y is bonded to four Se and three F atoms to form distorted YSe4F3 pentagonal bipyramids that share corners with two equivalent YSe6 octahedra, corners with four YSe4F3 pentagonal bipyramids, edges with two equivalent YSe2F5 hexagonal pyramids, and edges with four YSe4F3 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Y–Se bond distances ranging from 2.85–2.97 Å. There are two shorter (2.29 Å) and one longer (2.33 Å) Y–F bond lengths. In the twelfth Y site, Y is bonded to four Se and three F atoms to form distorted YSe4F3 pentagonal bipyramids that share corners with two equivalent YSe6 octahedra, corners with four YSe4F3 pentagonal bipyramids, edges with two equivalent YSe2F4 octahedra, and edges with four YSe4F3 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Y–Se bond distances ranging from 2.84–2.96 Å. There are two shorter (2.30 Å) and one longer (2.39 Å) Y–F bond lengths. In the thirteenth Y site, Y is bonded to six Se atoms to form YSe6 octahedra that share corners with two equivalent YSe2F5 hexagonal pyramids, corners with two equivalent YSe2F4 octahedra, corners with two equivalent YSe4F3 pentagonal bipyramids, edges with four YSe6 octahedra, and edges with two equivalent YSe4F3 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Y–Se bond distances ranging from 2.85–2.88 Å. In the fourteenth Y site, Y is bonded to six Se atoms to form YSe6 octahedra that share corners with two equivalent YSe2F5 hexagonal pyramids, corners with two equivalent YSe2F4 octahedra, corners with two equivalent YSe4F3 pentagonal bipyramids, edges with four YSe6 octahedra, and edges with two equivalent YSe4F3 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Y–Se bond distances ranging from 2.85–2.92 Å. In the fifteenth Y site, Y is bonded to four Se and three F atoms to form a mixture of distorted edge and corner-sharing YSe4F3 pentagonal bipyramids. There are a spread of Y–Se bond distances ranging from 2.86–2.94 Å. There are two shorter (2.31 Å) and one longer (2.37 Å) Y–F bond lengths. In the sixteenth Y site, Y is bonded to four Se and three F atoms to form a mixture of distorted edge and corner-sharing YSe4F3 pentagonal bipyramids. There are two shorter (2.87 Å) and two longer (2.94 Å) Y–Se bond lengths. There are two shorter (2.31 Å) and one longer (2.37 Å) Y–F bond lengths. There are sixteen inequivalent Se sites. In the first Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the second Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the third Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the fourth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the fifth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the sixth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the seventh Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the eighth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the ninth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the tenth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the eleventh Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the twelfth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the thirteenth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the fourteenth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the fifteenth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the sixteenth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. There are fifteen inequivalent F sites. In the first F site, F is bonded in a trigonal planar geometry to three Y atoms. In the second F site, F is bonded in a trigonal planar geometry to three Y atoms. In the third F site, F is bonded in a trigonal planar geometry to three Y atoms. In the fourth F site, F is bonded in a trigonal planar geometry to three Y atoms. In the fifth F site, F is bonded in a trigonal planar geometry to three Y atoms. In the sixth F site, F is bonded in a trigonal planar geometry to three Y atoms. In the seventh F site, F is bonded in a trigonal planar geometry to three Y atoms. In the eighth F site, F is bonded in a trigonal planar geometry to three Y atoms. In the ninth F site, F is bonded in a trigonal planar geometry to three Y atoms. In the tenth F site, F is bonded in a trigonal planar geometry to three Y atoms. In the eleventh F site, F is bonded in a trigonal planar geometry to three Y atoms. In the twelfth F site, F is bonded in a trigonal planar geometry to three Y atoms. In the thirteenth F site, F is bonded in a trigonal planar geometry to three Y atoms. In the fourteenth F site, F is bonded in a trigonal planar geometry to three Y atoms. In the fifteenth F site, F is bonded in a trigonal planar geometry to three Y atoms.

Y16Se16F15晶体属于单斜晶系Pm空间群，其结构为三维网状架构。体系中共存在16个不等价的钇（Y）位点。在首个钇位点中，钇原子与4个硒（Se）原子和3个氟（F）原子成键，形成兼具畸变边共享与角共享特征的YSe4F3五角双锥（pentagonal bipyramids）。Y-Se键长分布范围为2.85~2.94埃（Å）；Y-F键长包含2段较短的（2.32 Å）与1段较长的（2.37 Å）。在第二个钇位点中，钇原子与4个硒原子和3个氟原子成键，形成兼具畸变边共享与角共享特征的YSe4F3五角双锥。Y-Se键长包含2段较短的（2.86 Å）与2段较长的（2.95 Å）；Y-F键长包含2段较短的（2.31 Å）与1段较长的（2.36 Å）。在第三个钇位点中，钇原子与4个硒原子和3个氟原子成键，形成畸变的YSe4F3五角双锥，该多面体分别与2个等价的YSe2F5六方锥（hexagonal pyramids）、4个YSe4F3五角双锥以角共享方式连接，同时与2个等价的YSe6八面体（octahedra）、4个YSe4F3五角双锥以边共享方式连接。Y-Se键长分布范围为2.85~2.94埃（Å）；Y-F键长包含2段较短的（2.30 Å）与1段较长的（2.36 Å）。在第四个钇位点中，钇原子与4个硒原子和3个氟原子成键，形成畸变的YSe4F3五角双锥，该多面体分别与2个等价的YSe2F4八面体、4个YSe4F3五角双锥以角共享方式连接，同时与2个等价的YSe6八面体、4个YSe4F3五角双锥以边共享方式连接。其八面体共享倾斜角（octahedral tilt angles）为55°。Y-Se键长分布范围为2.85~2.94埃（Å）；Y-F键长包含2段较短的（2.31 Å）与1段较长的（2.36 Å）。在第五个钇位点中，钇原子与2个硒原子和4个氟原子成键，形成畸变的YSe2F4八面体，该多面体分别与2个等价的YSe2F5六方锥、6个YSe2F4八面体、2个等价的YSe4F3五角双锥以角共享方式连接，同时与2个等价的YSe4F3五角双锥以边共享方式连接。其八面体共享倾斜角分布范围为54°~59°。两段Y-Se键长均为2.85 Å；Y-F键长分布范围为2.24~2.42埃（Å）。在第六个钇位点中，钇原子与2个硒原子和5个氟原子成键，形成畸变的YSe2F5六方锥，该多面体分别与6个YSe6八面体、2个等价的YSe4F3五角双锥以角共享方式连接，同时与2个等价的YSe2F5六方锥、2个等价的YSe4F3五角双锥以边共享方式连接。其八面体共享倾斜角分布范围为55°~61°。Y-Se键长包含1段较短的（2.82 Å）与1段较长的（2.87 Å）；Y-F键长分布范围为2.36~2.50埃（Å）。在第七个钇位点中，钇原子与4个硒原子和3个氟原子成键，形成兼具畸变边共享与角共享特征的YSe4F3五角双锥。Y-Se键长分布范围为2.86~2.94埃（Å）；Y-F键长包含2段较短的（2.30 Å）与1段较长的（2.36 Å）。在第八个钇位点中，钇原子与4个硒原子和3个氟原子成键，形成兼具畸变边共享与角共享特征的YSe4F3五角双锥。Y-Se键长分布范围为2.85~2.94埃（Å）；Y-F键长包含2段较短的（2.31 Å）与1段较长的（2.37 Å）。在第九个钇位点中，钇原子与4个硒原子和3个氟原子成键，形成兼具畸变边共享与角共享特征的YSe4F3五角双锥。Y-Se键长分布范围为2.85~2.94埃（Å）；Y-F键长包含2段较短的（2.31 Å）与1段较长的（2.37 Å）。在第十个钇位点中，钇原子与4个硒原子和3个氟原子成键，形成兼具畸变边共享与角共享特征的YSe4F3五角双锥。Y-Se键长分布范围为2.84~2.93埃（Å）；Y-F键长包含2段较短的（2.31 Å）与1段较长的（2.37 Å）。在第十一个钇位点中，钇原子与4个硒原子和3个氟原子成键，形成畸变的YSe4F3五角双锥，该多面体分别与2个等价的YSe6八面体、4个YSe4F3五角双锥以角共享方式连接，同时与2个等价的YSe2F5六方锥、4个YSe4F3五角双锥以边共享方式连接。其八面体共享倾斜角为58°。Y-Se键长分布范围为2.85~2.97埃（Å）；Y-F键长包含2段较短的（2.29 Å）与1段较长的（2.33 Å）。在第十二个钇位点中，钇原子与4个硒原子和3个氟原子成键，形成畸变的YSe4F3五角双锥，该多面体分别与2个等价的YSe6八面体、4个YSe4F3五角双锥以角共享方式连接，同时与2个等价的YSe2F4八面体、4个YSe4F3五角双锥以边共享方式连接。其八面体共享倾斜角为58°。Y-Se键长分布范围为2.84~2.96埃（Å）；Y-F键长包含2段较短的（2.30 Å）与1段较长的（2.39 Å）。在第十三个钇位点中，钇原子与6个硒原子成键，形成YSe6八面体，该多面体分别与2个等价的YSe2F5六方锥、2个等价的YSe2F4八面体、2个等价的YSe4F3五角双锥以角共享方式连接，同时与4个YSe6八面体、2个等价的YSe4F3五角双锥以边共享方式连接。其八面体共享倾斜角分布范围为56°~59°。Y-Se键长分布范围为2.85~2.88埃（Å）。在第十四个钇位点中，钇原子与6个硒原子成键，形成YSe6八面体，该多面体分别与2个等价的YSe2F5六方锥、2个等价的YSe2F4八面体、2个等价的YSe4F3五角双锥以角共享方式连接，同时与4个YSe6八面体、2个等价的YSe4F3五角双锥以边共享方式连接。其八面体共享倾斜角为58°。Y-Se键长分布范围为2.85~2.92埃（Å）。在第十五个钇位点中，钇原子与4个硒原子和3个氟原子成键，形成兼具畸变边共享与角共享特征的YSe4F3五角双锥。Y-Se键长分布范围为2.86~2.94埃（Å）；Y-F键长包含2段较短的（2.31 Å）与1段较长的（2.37 Å）。在第十六个钇位点中，钇原子与4个硒原子和3个氟原子成键，形成兼具畸变边共享与角共享特征的YSe4F3五角双锥。Y-Se键长包含2段较短的（2.87 Å）与2段较长的（2.94 Å）；Y-F键长包含2段较短的（2.31 Å）与1段较长的（2.37 Å）。体系中共存在16个不等价的硒位点。在首个硒位点中，硒原子以矩形跷板式几何构型与4个钇原子成键；其余15个硒位点的成键环境与首个硒位点完全一致。体系中共存在15个不等价的氟位点。所有氟位点中，氟原子均以平面三角形几何构型与3个钇原子成键。