Materials Data on Ga11NO15 by Materials Project

Ga11NO15 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Ga–O bond distances ranging from 1.84–1.95 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra and edges with five GaNO5 octahedra. There are a spread of Ga–O bond distances ranging from 1.90–2.11 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Ga–O bond distances ranging from 1.85–1.95 Å. In the fourth Ga3+ site, Ga3+ is bonded to one N3- and five O2- atoms to form GaNO5 octahedra that share corners with six GaO4 tetrahedra and edges with six GaO6 octahedra. The Ga–N bond length is 1.94 Å. There are a spread of Ga–O bond distances ranging from 2.03–2.08 Å. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.12 Å. In the sixth Ga3+ site, Ga3+ is bonded to one N3- and five O2- atoms to form GaNO5 octahedra that share corners with six GaO4 tetrahedra and edges with five GaNO5 octahedra. The Ga–N bond length is 1.99 Å. There are a spread of Ga–O bond distances ranging from 1.94–2.18 Å. In the seventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.99–2.04 Å. In the eighth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra and edges with five GaNO5 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.11 Å. In the ninth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. In the tenth Ga3+ site, Ga3+ is bonded to one N3- and five O2- atoms to form GaNO5 octahedra that share corners with six GaO4 tetrahedra and edges with six GaO6 octahedra. The Ga–N bond length is 1.94 Å. There are a spread of Ga–O bond distances ranging from 2.01–2.05 Å. In the eleventh Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 50–61°. The Ga–N bond length is 1.90 Å. There are a spread of Ga–O bond distances ranging from 1.88–1.95 Å. N3- is bonded to four Ga3+ atoms to form distorted NGa4 trigonal pyramids that share corners with three OGa4 trigonal pyramids. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ga3+ atoms to form distorted OGa4 trigonal pyramids that share corners with two equivalent NGa4 trigonal pyramids and an edgeedge with one OGa4 trigonal pyramid. In the second O2- site, O2- is bonded to four Ga3+ atoms to form distorted OGa4 trigonal pyramids that share a cornercorner with one NGa4 trigonal pyramid and an edgeedge with one OGa4 trigonal pyramid. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms.

Ga₁₁NO₁₅为β硫化铟衍生结构，结晶于三斜晶系P1空间群，其结构为三维骨架。体系中存在11个不等价的Ga³⁺格位：
在第一个Ga³⁺格位中，Ga³⁺与4个O²⁻原子成键，形成共享顶点的GaO₄四面体，这类共享顶点的多面体倾斜角介于53°~61°之间，Ga-O键长分布范围为1.84~1.95 Å。
在第二个Ga³⁺格位中，Ga³⁺与6个O²⁻原子成键，形成GaO₆八面体，该八面体与6个GaO₄四面体共享顶点，同时与5个GaNO₅八面体共享棱边，Ga-O键长分布范围为1.90~2.11 Å。
在第三个Ga³⁺格位中，Ga³⁺与4个O²⁻原子成键，形成共享顶点的GaO₄四面体，这类共享顶点的多面体倾斜角介于54°~62°之间，Ga-O键长分布范围为1.85~1.95 Å。
在第四个Ga³⁺格位中，Ga³⁺与1个N³⁻和5个O²⁻原子成键，形成GaNO₅八面体，该八面体与6个GaO₄四面体共享顶点，同时与6个GaO₆八面体共享棱边，Ga-N键长为1.94 Å，Ga-O键长分布范围为2.03~2.08 Å。
在第五个Ga³⁺格位中，Ga³⁺与6个O²⁻原子成键，形成GaO₆八面体，该八面体与6个GaO₄四面体共享顶点，同时与5个GaO₆八面体共享棱边，Ga-O键长分布范围为1.91~2.12 Å。
在第六个Ga³⁺格位中，Ga³⁺与1个N³⁻和5个O²⁻原子成键，形成GaNO₅八面体，该八面体与6个GaO₄四面体共享顶点，同时与5个GaNO₅八面体共享棱边，Ga-N键长为1.99 Å，Ga-O键长分布范围为1.94~2.18 Å。
在第七个Ga³⁺格位中，Ga³⁺与6个O²⁻原子成键，形成GaO₆八面体，该八面体与6个GaO₄四面体共享顶点，同时与4个GaO₆八面体共享棱边，Ga-O键长分布范围为1.99~2.04 Å。
在第八个Ga³⁺格位中，Ga³⁺与6个O²⁻原子成键，形成GaO₆八面体，该八面体与6个GaO₄四面体共享顶点，同时与5个GaNO₅八面体共享棱边，Ga-O键长分布范围为1.91~2.11 Å。
在第九个Ga³⁺格位中，Ga³⁺与4个O²⁻原子成键，形成共享顶点的GaO₄四面体，这类共享顶点的多面体倾斜角介于52°~61°之间，Ga-O键长分布范围为1.85~1.92 Å。
在第十个Ga³⁺格位中，Ga³⁺与1个N³⁻和5个O²⁻原子成键，形成GaNO₅八面体，该八面体与6个GaO₄四面体共享顶点，同时与6个GaO₆八面体共享棱边，Ga-N键长为1.94 Å，Ga-O键长分布范围为2.01~2.05 Å。
在第十一个Ga³⁺格位中，Ga³⁺与1个N³⁻和3个O²⁻原子成键，形成共享顶点的GaNO₃四面体，这类共享顶点的多面体倾斜角介于50°~61°之间，Ga-N键长为1.90 Å，Ga-O键长分布范围为1.88~1.95 Å。
N³⁻与4个Ga³⁺原子成键，形成畸变的NGa₄三角锥，该三角锥与3个OGa₄三角锥共享顶点。体系中存在15个不等价的O²⁻格位：
在第一个O²⁻格位中，O²⁻与4个Ga³⁺原子成键，形成畸变的OGa₄三角锥，该三角锥与2个等价的NGa₄三角锥共享顶点，并与1个OGa₄三角锥共享棱边。
在第二个O²⁻格位中，O²⁻与4个Ga³⁺原子成键，形成畸变的OGa₄三角锥，该三角锥与1个NGa₄三角锥共享顶点，并与1个OGa₄三角锥共享棱边。
在第三个O²⁻格位中，O²⁻以矩形跷板式配位构型与4个Ga³⁺原子成键。
在第四个O²⁻格位中，O²⁻以畸变三角平面配位构型与3个Ga³⁺原子成键。
在第五个O²⁻格位中，O²⁻以畸变三角平面配位构型与3个Ga³⁺原子成键。
在第六个O²⁻格位中，O²⁻以畸变三角平面配位构型与3个Ga³⁺原子成键。
在第七个O²⁻格位中，O²⁻以矩形跷板式配位构型与4个Ga³⁺原子成键。
在第八个O²⁻格位中，O²⁻以畸变三角平面配位构型与3个Ga³⁺原子成键。
在第九个O²⁻格位中，O²⁻以畸变三角平面配位构型与3个Ga³⁺原子成键。
在第十个O²⁻格位中，O²⁻以矩形跷板式配位构型与4个Ga³⁺原子成键。
在第十一个O²⁻格位中，O²⁻以畸变三角平面配位构型与3个Ga³⁺原子成键。
在第十二个O²⁻格位中，O²⁻以矩形跷板式配位构型与4个Ga³⁺原子成键。
在第十三个O²⁻格位中，O²⁻以畸变矩形跷板式配位构型与4个Ga³⁺原子成键。
在第十四个O²⁻格位中，O²⁻以畸变矩形跷板式配位构型与4个Ga³⁺原子成键。
在第十五个O²⁻格位中，O²⁻以矩形跷板式配位构型与4个Ga³⁺原子成键。

搜集汇总

背景与挑战

背景概述

该数据集提供了Ga11NO15材料的详细晶体结构数据，源自Materials Project。其结构基于β-In2S3衍生，属于三斜晶系P1空间群，呈现三维网络，包含11个不等价Ga³⁺位点，形成多种配位多面体（如四面体和八面体），并记录了Ga-N和Ga-O键的精确键长范围，适用于材料科学和晶体学研究。