Materials Data on Ca2ScReO6 by Materials Project

Ca2ScReO6 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. Ca2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ca–O bond distances ranging from 2.56–3.13 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. All Sc–O bond lengths are 2.05 Å. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There is two shorter (1.95 Å) and four longer (1.96 Å) Re–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ca2+, one Sc3+, and one Re5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+, one Sc3+, and one Re5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+, one Sc3+, and one Re5+ atom.

Ca₂ScReO₆结晶于正交晶系Pnn2空间群。该晶体结构为三维框架结构。钙离子（Ca²+）采取十二配位构型，与十二个氧离子（O²-）成键，钙氧键的键长分布在2.56~3.13 Å之间。钪离子（Sc³+）与六个氧离子成键，形成ScO₆八面体，该八面体与六个等价的ReO₆八面体共享顶点，共享顶点的八面体倾斜角范围为1°~4°，所有钪氧键的键长均为2.05 Å。铼离子（Re⁵+）与六个氧离子成键，形成ReO₆八面体，该八面体与六个等价的ScO₆八面体共享顶点，共享顶点的八面体倾斜角范围为1°~4°。铼氧键包含两条键长为1.95 Å的短键与四条键长为1.96 Å的长键。该体系存在三个不等价的氧离子位点：在第一个氧离子位点中，氧离子采取二配位构型，与四个等价的Ca²+、一个Sc³+以及一个Re⁵+成键；在第二个氧离子位点中，氧离子采取畸变直线型配位构型，与四个等价的Ca²+、一个Sc³+以及一个Re⁵+成键；在第三个氧离子位点中，氧离子同样采取畸变直线型配位构型，与四个等价的Ca²+、一个Sc³+以及一个Re⁵+成键。