Materials Data on Zn(NiO2)2 by Materials Project

Zn(NiO2)2 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four NiO4 tetrahedra, edges with three NiO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.91–2.02 Å. In the second Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with six NiO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Ni–O bond distances ranging from 1.93–1.97 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent NiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.93–2.03 Å. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.92–2.02 Å. In the fifth Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with six NiO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Ni–O bond distances ranging from 1.86–1.90 Å. In the sixth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five NiO4 tetrahedra, edges with three NiO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.93–2.06 Å. In the seventh Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with six NiO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Ni–O bond distances ranging from 1.89–1.91 Å. In the eighth Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with six NiO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Ni–O bond distances ranging from 1.93–1.98 Å. In the ninth Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There is three shorter (1.95 Å) and one longer (1.97 Å) Ni–O bond length. There are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There is two shorter (1.97 Å) and two longer (1.98 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six NiO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.12 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four NiO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five NiO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.10 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six NiO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.12 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six NiO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four equivalent NiO6 octahedra. There are four shorter (2.03 Å) and two longer (2.11 Å) Zn–O bond lengths. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five NiO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five NiO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.08 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ni3+ and two Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Ni2 trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ni3+ and two Zn2+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ni3+ and two Zn2+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ni3+ and two Zn2+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ni3+ and two Zn2+ atoms. In the thirteenth O2- site, O2- is bonded to two equivalent Ni3+ and two Zn2+ atoms to form distorted corner-sharing OZn2Ni2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ni3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom.二镍酸锌（Zn(NiO₂)₂）具有尖晶石型结构，结晶于单斜晶系Cm空间群，其结构为三维骨架。体系中存在9个不等价的Ni³+配位位点： 1. 首个Ni³+位点中，Ni³+与6个O²-配位形成NiO₆八面体，该八面体与2个等价的ZnO₄四面体共享顶点、与4个NiO₄四面体共享顶点、与3个NiO₆八面体共享棱、与3个ZnO₆八面体共享棱。Ni-O键长分布在1.91~2.02 Å范围内。 2. 第二个Ni³+位点中，Ni³+与4个O²-配位形成NiO₄四面体，该四面体与6个NiO₆八面体和6个ZnO₆八面体共享顶点。共顶点八面体的倾斜角介于55~62°之间，Ni-O键长分布在1.93~1.97 Å范围内。 3. 第三个Ni³+位点中，Ni³+与6个O²-配位形成NiO₆八面体，该八面体与3个等价的NiO₄四面体共享顶点、与3个等价的ZnO₄四面体共享顶点、与2个ZnO₆八面体共享棱、与4个NiO₆八面体共享棱。Ni-O键长分布在1.93~2.03 Å范围内。 4. 第四个Ni³+位点中，Ni³+与6个O²-配位形成NiO₆八面体，该八面体与6个NiO₄四面体共享顶点、与2个等价的NiO₆八面体共享棱、与4个ZnO₆八面体共享棱。Ni-O键长分布在1.92~2.02 Å范围内。 5. 第五个Ni³+位点中，Ni³+与4个O²-配位形成NiO₄四面体，该四面体与6个NiO₆八面体和6个ZnO₆八面体共享顶点。共顶点八面体的倾斜角介于53~59°之间，Ni-O键长分布在1.86~1.90 Å范围内。 6. 第六个Ni³+位点中，Ni³+与6个O²-配位形成NiO₆八面体，该八面体与1个ZnO₄四面体共享顶点、与5个NiO₄四面体共享顶点、与3个NiO₆八面体共享棱、与3个ZnO₆八面体共享棱。Ni-O键长分布在1.93~2.06 Å范围内。 7. 第七个Ni³+位点中，Ni³+与4个O²-配位形成NiO₄四面体，该四面体与6个NiO₆八面体和6个ZnO₆八面体共享顶点。共顶点八面体的倾斜角介于54~61°之间，Ni-O键长分布在1.89~1.91 Å范围内。 8. 第八个Ni³+位点中，Ni³+与4个O²-配位形成NiO₄四面体，该四面体与6个NiO₆八面体和6个ZnO₆八面体共享顶点。共顶点八面体的倾斜角介于55~63°之间，Ni-O键长分布在1.93~1.98 Å范围内。 9. 第九个Ni³+位点中，Ni³+与4个O²-配位形成NiO₄四面体，该四面体与3个ZnO₆八面体和9个NiO₆八面体共享顶点。共顶点八面体的倾斜角介于56~63°之间，Ni-O键长包含3条短键（1.95 Å）与1条长键（1.97 Å）。 体系中存在6个不等价的Zn²+配位位点： 1. 首个Zn²+位点中，Zn²+与4个O²-配位形成ZnO₄四面体，该四面体与3个ZnO₆八面体和9个NiO₆八面体共享顶点。共顶点八面体的倾斜角介于56~62°之间，Zn-O键长包含2条短键（1.97 Å）与2条长键（1.98 Å）。 2. 第二个Zn²+位点中，Zn²+与6个O²-配位形成ZnO₆八面体，该八面体与6个NiO₄四面体共享顶点、与2个ZnO₆八面体共享棱、与4个NiO₆八面体共享棱。Zn-O键长分布在2.04~2.12 Å范围内。 3. 第三个Zn²+位点中，Zn²+与6个O²-配位形成ZnO₆八面体，该八面体与2个等价的ZnO₄四面体共享顶点、与4个NiO₄四面体共享顶点、与1个ZnO₆八面体共享棱、与5个NiO₆八面体共享棱。Zn-O键长分布在2.05~2.10 Å范围内。 4. 第四个Zn²+位点中，Zn²+与6个O²-配位形成ZnO₆八面体，该八面体与6个NiO₄四面体共享顶点、与2个ZnO₆八面体共享棱、与4个NiO₆八面体共享棱。Zn-O键长分布在2.04~2.12 Å范围内。 5. 第五个Zn²+位点中，Zn²+与6个O²-配位形成ZnO₆八面体，该八面体与6个NiO₄四面体共享顶点、与2个ZnO₆八面体共享棱、与4个等价的NiO₆八面体共享棱。Zn-O键长包含4条短键（2.03 Å）与2条长键（2.11 Å）。 6. 第六个Zn²+位点中，Zn²+与6个O²-配位形成ZnO₆八面体，该八面体与1个ZnO₄四面体共享顶点、与5个NiO₄四面体共享顶点、与1个ZnO₆八面体共享棱、与5个NiO₆八面体共享棱。Zn-O键长分布在2.05~2.08 Å范围内。 体系中存在18个不等价的O²-配位位点： 1. 首个O²-位点中，O²-与2个Ni³+和2个Zn²+配位，形成畸变的棱-顶点共享型OZn₂Ni₂三角锥。 2. 第二个O²-位点中，O²-采取矩形跷跷板型配位几何，与3个Ni³+和1个Zn²+配位。 3. 第三个O²-位点中，O²-采取矩形跷跷板型配位几何，与3个Ni³+和1个Zn²+配位。 4. 第四个O²-位点中，O²-采取矩形跷跷板型配位几何，与2个Ni³+和2个Zn²+配位。 5. 第五个O²-位点中，O²-采取矩形跷跷板型配位几何，与3个Ni³+和1个Zn²+配位。 6. 第六个O²-位点中，O²-采取矩形跷跷板型配位几何，与3个Ni³+和1个Zn²+配位。 7. 第七个O²-位点中，O²-采取矩形跷跷板型配位几何，与2个Ni³+和2个Zn²+配位。 8. 第八个O²-位点中，O²-采取畸变矩形跷跷板型配位几何，与3个Ni³+和1个Zn²+配位。 9. 第九个O²-位点中，O²-采取矩形跷跷板型配位几何，与3个Ni³+和1个Zn²+配位。 10. 第十个O²-位点中，O²-采取矩形跷跷板型配位几何，与2个Ni³+和2个Zn²+配位。 11. 第十一个O²-位点中，O²-采取矩形跷跷板型配位几何，与3个Ni³+和1个Zn²+配位。 12. 第十二个O²-位点中，O²-采取矩形跷跷板型配位几何，与2个Ni³+和2个Zn²+配位。 13. 第十三个O²-位点中，O²-与2个等价的Ni³+和2个Zn²+配位，形成畸变的顶点共享型OZn₂Ni₂三角锥。 14. 第十四个O²-位点中，O²-采取矩形跷跷板型配位几何，与3个Ni³+和1个Zn²+配位。 15. 第十五个O²-位点中，O²-采取矩形跷跷板型配位几何，与3个Ni³+和1个Zn²+配位。 16. 第十六个O²-位点中，O²-采取畸变矩形跷跷板型配位几何，与4个Ni³+配位。 17. 第十七个O²-位点中，O²-采取畸变矩形跷跷板型配位几何，与3个Ni³+和1个Zn²+配位。 18. 第十八个O²-位点中，O²-采取矩形跷跷板型配位几何，与3个Ni³+和1个Zn²+配位。