Materials Data on TaNi11(BO5)4 by Materials Project

TaNi11(BO5)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four NiO6 octahedra and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Ta–O bond distances ranging from 1.92–2.19 Å. There are seven inequivalent Ni+2.09+ sites. In the first Ni+2.09+ site, Ni+2.09+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with two equivalent NiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Ni–O bond distances ranging from 2.02–2.13 Å. In the second Ni+2.09+ site, Ni+2.09+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are a spread of Ni–O bond distances ranging from 2.04–2.14 Å. In the third Ni+2.09+ site, Ni+2.09+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, edges with two equivalent TaO6 octahedra, and edges with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are four shorter (2.09 Å) and two longer (2.11 Å) Ni–O bond lengths. In the fourth Ni+2.09+ site, Ni+2.09+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three NiO6 octahedra, edges with two equivalent TaO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 60–64°. There are a spread of Ni–O bond distances ranging from 2.05–2.14 Å. In the fifth Ni+2.09+ site, Ni+2.09+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–17°. There are a spread of Ni–O bond distances ranging from 2.04–2.13 Å. In the sixth Ni+2.09+ site, Ni+2.09+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–17°. There are a spread of Ni–O bond distances ranging from 2.04–2.14 Å. In the seventh Ni+2.09+ site, Ni+2.09+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with two NiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Ni–O bond distances ranging from 2.00–2.13 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.43 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ni+2.09+ and one B3+ atom. In the second O2- site, O2- is bonded to five Ni+2.09+ atoms to form a mixture of corner and edge-sharing ONi5 square pyramids. In the third O2- site, O2- is bonded to five Ni+2.09+ atoms to form ONi5 square pyramids that share corners with four ONi5 square pyramids, a cornercorner with one OTaNi3 tetrahedra, and edges with four ONi5 square pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ta5+, two Ni+2.09+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni+2.09+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni+2.09+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni+2.09+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ta5+ and three Ni+2.09+ atoms. In the ninth O2- site, O2- is bonded to one Ta5+ and three Ni+2.09+ atoms to form distorted OTaNi3 tetrahedra that share a cornercorner with one ONi5 square pyramid and corners with three equivalent OTaNi3 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni+2.09+ and one B3+ atom.

TaNi11(BO5)4 结晶于单斜晶系C2/c空间群，晶体结构为三维网状。Ta⁵⁺与六个O²⁻配位形成TaO₆八面体，该八面体与四个NiO₆八面体共享顶点，同时与六个NiO₆八面体共享棱边。共享顶点的八面体倾斜角范围为55°~57°，Ta—O键长分布在1.92~2.19 Å之间。存在7种不等价的Ni⁺2.09+位点。在第1个Ni⁺2.09+位点处，Ni⁺2.09+与六个O²⁻配位形成NiO₆八面体，该八面体与1个TaO₆八面体共享1个顶点，与2个等价的NiO₆八面体共享顶点，同时与6个NiO₆八面体共享棱边。共享顶点的八面体倾斜角范围为57°~64°，Ni—O键长分布在2.02~2.13 Å之间。在第2个Ni⁺2.09+位点处，Ni⁺2.09+与六个O²⁻配位形成兼具顶点共享与棱边共享模式的NiO₆八面体，共享顶点的八面体倾斜角范围为15°~16°，Ni—O键长分布在2.04~2.14 Å之间。在第3个Ni⁺2.09+位点处，Ni⁺2.09+与六个O²⁻配位形成NiO₆八面体，该八面体与2个等价的NiO₆八面体共享顶点，与2个等价的TaO₆八面体共享棱边，同时与4个等价的NiO₆八面体共享棱边。共享顶点的八面体倾斜角为60°，其Ni—O键长分为两组：4个较短键长为2.09 Å，2个较长键长为2.11 Å。在第4个Ni⁺2.09+位点处，Ni⁺2.09+与六个O²⁻配位形成NiO₆八面体，该八面体与3个NiO₆八面体共享顶点，与2个等价的TaO₆八面体共享棱边，同时与4个NiO₆八面体共享棱边。共享顶点的八面体倾斜角范围为60°~64°，Ni—O键长分布在2.05~2.14 Å之间。在第5个Ni⁺2.09+位点处，Ni⁺2.09+与六个O²⁻配位形成兼具顶点共享与棱边共享模式的NiO₆八面体，共享顶点的八面体倾斜角范围为15°~17°，Ni—O键长分布在2.04~2.13 Å之间。在第6个Ni⁺2.09+位点处，Ni⁺2.09+与六个O²⁻配位形成兼具顶点共享与棱边共享模式的NiO₆八面体，共享顶点的八面体倾斜角范围为15°~17°，Ni—O键长分布在2.04~2.14 Å之间。在第7个Ni⁺2.09+位点处，Ni⁺2.09+与六个O²⁻配位形成NiO₆八面体，该八面体与1个TaO₆八面体共享1个顶点，与2个NiO₆八面体共享顶点，同时与6个NiO₆八面体共享棱边。共享顶点的八面体倾斜角范围为55°~60°，Ni—O键长分布在2.00~2.13 Å之间。存在2种不等价的B³+位点。在第1个B³+位点处，B³+采用三角平面配位模式与3个O²⁻原子结合，B—O键长分布在1.37~1.43 Å之间。在第2个B³+位点处，B³+同样采用三角平面配位模式与3个O²⁻原子结合，B—O键长分布在1.38~1.41 Å之间。存在10种不等价的O²-位点。在第1个O²-位点处，O²-为四配位模式，与3个Ni⁺2.09+以及1个B³+原子结合。在第2个O²-位点处，O²-与5个Ni⁺2.09+原子结合，形成兼具顶点共享与棱边共享模式的ONi₅四方锥。在第3个O²-位点处，O²-与5个Ni⁺2.09+原子结合形成ONi₅四方锥，该四方锥与4个ONi₅四方锥共享顶点，与1个OTaNi₃四面体共享1个顶点，同时与4个ONi₅四方锥共享棱边。在第4个O²-位点处，O²-为畸变矩形跷板式配位模式，与1个Ta⁵+、2个Ni⁺2.09+以及1个B³+原子结合。在第5个O²-位点处，O²-为矩形跷板式配位模式，与3个Ni⁺2.09+以及1个B³+原子结合。在第6个O²-位点处，O²-为畸变矩形跷板式配位模式，与3个Ni⁺2.09+以及1个B³+原子结合。在第7个O²-位点处，O²-为畸变矩形跷板式配位模式，与3个Ni⁺2.09+以及1个B³+原子结合。在第8个O²-位点处，O²-为畸变矩形跷板式配位模式，与1个Ta⁵+以及3个Ni⁺2.09+原子结合。在第9个O²-位点处，O²-与1个Ta⁵+以及3个Ni⁺2.09+原子结合形成畸变OTaNi₃四面体，该四面体与1个ONi₅四方锥共享1个顶点，同时与3个等价的OTaNi₃四面体共享顶点。在第10个O²-位点处，O²-为畸变矩形跷板式配位模式，与3个Ni⁺2.09+以及1个B³+原子结合。