Materials Data on Sc13Os3Br16 by Materials Project

Sc13Os3Br16 crystallizes in the orthorhombic Pnnm space group. The structure is two-dimensional and consists of two Sc13Os3Br16 sheets oriented in the (0, 0, 1) direction. there are five inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to two Os and four Br atoms. There are one shorter (2.69 Å) and one longer (2.80 Å) Sc–Os bond lengths. There are a spread of Sc–Br bond distances ranging from 2.70–3.31 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to two Os and four Br atoms. There are one shorter (2.64 Å) and one longer (2.77 Å) Sc–Os bond lengths. There are a spread of Sc–Br bond distances ranging from 2.80–3.31 Å. In the third Sc site, Sc is bonded to two equivalent Os and four Br atoms to form distorted ScOs2Br4 octahedra that share corners with two equivalent ScBr6 octahedra, an edgeedge with one ScOs2Br4 octahedra, and faces with two equivalent ScOs2Br4 pentagonal pyramids. The corner-sharing octahedral tilt angles are 29°. Both Sc–Os bond lengths are 2.68 Å. There are a spread of Sc–Br bond distances ranging from 2.75–3.02 Å. In the fourth Sc site, Sc is bonded to two equivalent Os and four Br atoms to form a mixture of distorted edge and face-sharing ScOs2Br4 pentagonal pyramids. Both Sc–Os bond lengths are 2.76 Å. There are a spread of Sc–Br bond distances ranging from 2.80–2.84 Å. In the fifth Sc site, Sc is bonded to six Br atoms to form corner-sharing ScBr6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are two shorter (2.69 Å) and four longer (2.73 Å) Sc–Br bond lengths. There are two inequivalent Os sites. In the first Os site, Os is bonded in a 8-coordinate geometry to eight Sc atoms. In the second Os site, Os is bonded in a body-centered cubic geometry to eight Sc atoms. There are six inequivalent Br sites. In the first Br site, Br is bonded in a distorted T-shaped geometry to three Sc atoms. In the second Br site, Br is bonded in a 4-coordinate geometry to four Sc atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to three Sc atoms. In the fourth Br site, Br is bonded in a 4-coordinate geometry to four Sc atoms. In the fifth Br site, Br is bonded in a 2-coordinate geometry to two equivalent Sc atoms. In the sixth Br site, Br is bonded in a 2-coordinate geometry to four Sc atoms.

Sc₁₃Os₃Br₁₆晶体属于正交晶系Pnnm空间群。该结构为二维构型，包含两片沿(0,0,1)方向取向的Sc₁₃Os₃Br₁₆原子层。体系存在5个不等价的Sc原子位点：在第一个Sc位点中，Sc原子采用六配位几何构型，与2个Os原子和4个Br原子成键。Sc–Os键长存在一组差值：一个为2.69 Å的较短键长与一个2.80 Å的较长键长；Sc–Br键距分布范围为2.70~3.31 Å。在第二个Sc位点中，Sc原子同样采用六配位几何构型，与2个Os原子和4个Br原子成键。Sc–Os键长分别为2.64 Å（较短）与2.77 Å（较长）；Sc–Br键距分布范围为2.80~3.31 Å。在第三个Sc位点中，Sc原子与2个等价的Os原子及4个Br原子成键，形成畸变的ScOs₂Br₄八面体。该八面体与2个等价的ScBr₆八面体共顶点，与1个ScOs₂Br₄八面体共边，并与2个等价的ScOs₂Br₄五角锥共面。共顶点八面体的倾斜角为29°。Sc–Os键长均为2.68 Å；Sc–Br键距分布范围为2.75~3.02 Å。在第四个Sc位点中，Sc原子与2个等价的Os原子及4个Br原子成键，形成兼具畸变共边与共面特征的ScOs₂Br₄五角锥。Sc–Os键长均为2.76 Å；Sc–Br键距分布范围为2.80~2.84 Å。在第五个Sc位点中，Sc原子与6个Br原子成键，形成共顶点的ScBr₆八面体。共顶点八面体的倾斜角为29°。Sc–Br键长包含2个较短的2.69 Å键长与4个较长的2.73 Å键长。体系存在2个不等价的Os原子位点：在第一个Os位点中，Os原子采用八配位几何构型，与8个Sc原子成键；在第二个Os位点中，Os原子采用体心立方构型，与8个Sc原子成键。体系存在6个不等价的Br原子位点：在第一个Br位点中，Br原子采用畸变T型几何构型，与3个Sc原子成键；在第二个Br位点中，Br原子采用四配位几何构型，与4个Sc原子成键；在第三个Br位点中，Br原子采用三配位几何构型，与3个Sc原子成键；在第四个Br位点中，Br原子采用四配位几何构型，与4个Sc原子成键；在第五个Br位点中，Br原子采用二配位几何构型，与2个等价的Sc原子成键；在第六个Br位点中，Br原子采用二配位几何构型，与4个Sc原子成键。