Materials Data on Mg2Zr14O5 by Materials Project

Mg2Zr14O5 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six Zr atoms to form MgMg6Zr6 cuboctahedra that share corners with six equivalent MgMg6Zr6 cuboctahedra, corners with three equivalent OZr4 trigonal pyramids, edges with six equivalent MgMg6Zr6 cuboctahedra, edges with three equivalent OZr4 trigonal pyramids, and faces with six equivalent MgMg6Zr6 cuboctahedra. All Mg–Mg bond lengths are 3.24 Å. There are three shorter (3.14 Å) and three longer (3.23 Å) Mg–Zr bond lengths. In the second Mg site, Mg is bonded to six equivalent Mg and six Zr atoms to form MgMg6Zr6 cuboctahedra that share corners with three equivalent ZrZr12 cuboctahedra, corners with six equivalent MgMg6Zr6 cuboctahedra, edges with six equivalent MgMg6Zr6 cuboctahedra, edges with nine ZrZr12 cuboctahedra, faces with six equivalent MgMg6Zr6 cuboctahedra, and faces with six equivalent ZrMg3Zr9 cuboctahedra. All Mg–Mg bond lengths are 3.24 Å. There are three shorter (3.26 Å) and three longer (3.27 Å) Mg–Zr bond lengths. There are twenty-two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent O atoms. All Zr–O bond lengths are 2.20 Å. In the second Zr site, Zr is bonded in a distorted T-shaped geometry to three equivalent Zr and three equivalent O atoms. All Zr–Zr bond lengths are 3.15 Å. All Zr–O bond lengths are 2.24 Å. In the third Zr site, Zr is bonded in a single-bond geometry to three equivalent Mg and one O atom. The Zr–O bond length is 2.05 Å. In the fourth Zr site, Zr is bonded to twelve Zr atoms to form a mixture of corner, edge, and face-sharing ZrZr12 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.20–3.24 Å. In the fifth Zr site, Zr is bonded to twelve Zr atoms to form a mixture of corner, edge, and face-sharing ZrZr12 cuboctahedra. All Zr–Zr bond lengths are 3.24 Å. In the sixth Zr site, Zr is bonded to twelve Zr atoms to form a mixture of corner, edge, and face-sharing ZrZr12 cuboctahedra. There are three shorter (3.23 Å) and six longer (3.24 Å) Zr–Zr bond lengths. In the seventh Zr site, Zr is bonded to twelve Zr atoms to form a mixture of corner, edge, and face-sharing ZrZr12 cuboctahedra. All Zr–Zr bond lengths are 3.24 Å. In the eighth Zr site, Zr is bonded to twelve Zr atoms to form ZrZr12 cuboctahedra that share corners with three equivalent MgMg6Zr6 cuboctahedra, corners with nine ZrZr12 cuboctahedra, edges with three equivalent MgMg6Zr6 cuboctahedra, edges with twenty-one ZrZr12 cuboctahedra, and faces with eighteen ZrZr12 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.14–3.24 Å. In the ninth Zr site, Zr is bonded to twelve Zr atoms to form a mixture of corner, edge, and face-sharing ZrZr12 cuboctahedra. All Zr–Zr bond lengths are 3.24 Å. In the tenth Zr site, Zr is bonded to three equivalent Mg and nine Zr atoms to form ZrMg3Zr9 cuboctahedra that share corners with nine ZrZr12 cuboctahedra, edges with six equivalent MgMg6Zr6 cuboctahedra, edges with fifteen ZrZr12 cuboctahedra, faces with six equivalent MgMg6Zr6 cuboctahedra, and faces with twelve ZrZr12 cuboctahedra. All Zr–Zr bond lengths are 3.24 Å. In the eleventh Zr site, Zr is bonded in a rectangular see-saw-like geometry to four O atoms. There are one shorter (2.05 Å) and three longer (2.30 Å) Zr–O bond lengths. In the twelfth Zr site, Zr is bonded in a single-bond geometry to three equivalent Mg and one O atom. The Zr–O bond length is 2.04 Å. In the thirteenth Zr site, Zr is bonded in a rectangular see-saw-like geometry to four O atoms. There are one shorter (2.05 Å) and three longer (2.29 Å) Zr–O bond lengths. In the fourteenth Zr site, Zr is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are one shorter (2.05 Å) and three longer (2.29 Å) Zr–O bond lengths. In the fifteenth Zr site, Zr is bonded to twelve Zr atoms to form a mixture of corner, edge, and face-sharing ZrZr12 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.20–3.24 Å. In the sixteenth Zr site, Zr is bonded to twelve Zr atoms to form a mixture of corner, edge, and face-sharing ZrZr12 cuboctahedra. All Zr–Zr bond lengths are 3.24 Å. In the seventeenth Zr site, Zr is bonded to twelve Zr atoms to form ZrZr12 cuboctahedra that share corners with three equivalent MgMg6Zr6 cuboctahedra, corners with nine ZrZr12 cuboctahedra, edges with three equivalent MgMg6Zr6 cuboctahedra, edges with twenty-one ZrMg3Zr9 cuboctahedra, and faces with eighteen ZrZr12 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.14–3.24 Å. In the eighteenth Zr site, Zr is bonded to twelve Zr atoms to form ZrZr12 cuboctahedra that share corners with twelve ZrZr12 cuboctahedra, edges with twenty-four ZrMg3Zr9 cuboctahedra, and faces with eighteen ZrZr12 cuboctahedra. All Zr–Zr bond lengths are 3.24 Å. In the nineteenth Zr site, Zr is bonded to twelve Zr atoms to form a mixture of corner, edge, and face-sharing ZrZr12 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.20–3.24 Å. In the twentieth Zr site, Zr is bonded to twelve Zr atoms to form a mixture of corner, edge, and face-sharing ZrZr12 cuboctahedra. There are three shorter (3.23 Å) and six longer (3.24 Å) Zr–Zr bond lengths. In the twenty-first Zr site, Zr is bonded to twelve Zr atoms to form a mixture of corner, edge, and face-sharing ZrZr12 cuboctahedra. All Zr–Zr bond lengths are 3.24 Å. In the twenty-second Zr site, Zr is bonded to twelve Zr atoms to form ZrZr12 cuboctahedra that share corners with three equivalent MgMg6Zr6 cuboctahedra, corners with nine ZrZr12 cuboctahedra, edges with three equivalent MgMg6Zr6 cuboctahedra, edges with twenty-one ZrZr12 cuboctahedra, and faces with eighteen ZrZr12 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.14–3.24 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to four Zr atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to four Zr atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to four Zr atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to four Zr atoms. In the fifth O site, O is bonded to four Zr atoms to form distorted OZr4 trigonal pyramids that share corners with three equivalent MgMg6Zr6 cuboctahedra, corners with six equivalent OZr4 trigonal pyramids, and edges with three equivalent MgMg6Zr6 cuboctahedra.

二锆化十四镁五氧（Mg₂Zr₁₄O₅）结晶于三方晶系R3m空间群，其结构为三维框架。存在两类不等价的镁配位位点。在第一类镁位点中，镁原子与六个等价镁原子及六个锆原子成键，形成MgMg₆Zr₆立方八面体（cuboctahedra）配位多面体；该多面体分别与六个等价的MgMg₆Zr₆立方八面体共享顶点、与三个等价的OZr₄三角锥（trigonal pyramid）共享顶点，与六个等价的MgMg₆Zr₆立方八面体共享棱、与三个等价的OZr₄三角锥共享棱，并与六个等价的MgMg₆Zr₆立方八面体共享面。所有Mg-Mg键长均为3.24 Å。Mg-Zr键存在三个较短的（3.14 Å）与三个较长的（3.23 Å）键长。
在第二类镁位点中，镁原子同样与六个等价镁原子及六个锆原子成键，形成MgMg₆Zr₆立方八面体配位多面体；该多面体分别与三个等价的ZrZr₁₂立方八面体共享顶点、与六个等价的MgMg₆Zr₆立方八面体共享顶点，与六个等价的MgMg₆Zr₆立方八面体共享棱、与九个ZrZr₁₂立方八面体共享棱，并与六个等价的MgMg₆Zr₆立方八面体共享面、与六个等价的ZrMg₃Zr₉立方八面体共享面。所有Mg-Mg键长均为3.24 Å。Mg-Zr键存在三个较短的（3.26 Å）与三个较长的（3.27 Å）键长。
存在二十二个不等价的锆配位位点。在第一类锆位点中，锆原子以三配位几何构型与三个等价镁原子及三个等价氧原子成键，所有Zr-O键长均为2.20 Å。在第二类锆位点中，锆原子以畸变T型几何构型与三个等价锆原子及三个等价氧原子成键，所有Zr-Zr键长均为3.15 Å，所有Zr-O键长均为2.24 Å。在第三类锆位点中，锆原子以单键配位几何构型与三个等价镁原子及一个氧原子成键，Zr-O键长为2.05 Å。在第四类锆位点中，锆原子与十二个锆原子成键，形成兼具顶点共享、棱共享及面共享特征的ZrZr₁₂立方八面体配位多面体，Zr-Zr键长分布范围为3.20~3.24 Å。在第五类锆位点中，锆原子与十二个锆原子成键，形成兼具顶点共享、棱共享及面共享特征的ZrZr₁₂立方八面体配位多面体，所有Zr-Zr键长均为3.24 Å。在第六类锆位点中，锆原子与十二个锆原子成键，形成兼具顶点共享、棱共享及面共享特征的ZrZr₁₂立方八面体配位多面体，存在三个较短的（3.23 Å）与六个较长的（3.24 Å）Zr-Zr键长。在第七类锆位点中，锆原子与十二个锆原子成键，形成兼具顶点共享、棱共享及面共享特征的ZrZr₁₂立方八面体配位多面体，所有Zr-Zr键长均为3.24 Å。在第八类锆位点中，锆原子与十二个锆原子成键，形成ZrZr₁₂立方八面体配位多面体；该多面体分别与三个等价的MgMg₆Zr₆立方八面体共享顶点、与九个ZrZr₁₂立方八面体共享顶点，与三个等价的MgMg₆Zr₆立方八面体共享棱、与二十一个ZrZr₁₂立方八面体共享棱，并与十八个ZrZr₁₂立方八面体共享面。Zr-Zr键长分布范围为3.14~3.24 Å。在第九类锆位点中，锆原子与十二个锆原子成键，形成兼具顶点共享、棱共享及面共享特征的ZrZr₁₂立方八面体配位多面体，所有Zr-Zr键长均为3.24 Å。在第十类锆位点中，锆原子与三个等价镁原子及九个锆原子成键，形成ZrMg₃Zr₉立方八面体配位多面体；该多面体分别与九个ZrZr₁₂立方八面体共享顶点、与六个等价的MgMg₆Zr₆立方八面体共享棱、与十五个ZrZr₁₂立方八面体共享棱，与六个等价的MgMg₆Zr₆立方八面体共享面、与十二个ZrZr₁₂立方八面体共享面。所有Zr-Zr键长均为3.24 Å。在第十一类锆位点中，锆原子以矩形跷板式几何构型与四个氧原子成键，存在一个较短的（2.05 Å）与三个较长的（2.30 Å）Zr-O键长。在第十二类锆位点中，锆原子以单键配位几何构型与三个等价镁原子及一个氧原子成键，Zr-O键长为2.04 Å。在第十三类锆位点中，锆原子以矩形跷板式几何构型与四个氧原子成键，存在一个较短的（2.05 Å）与三个较长的（2.29 Å）Zr-O键长。在第十四类锆位点中，锆原子以畸变矩形跷板式几何构型与四个氧原子成键，存在一个较短的（2.05 Å）与三个较长的（2.29 Å）Zr-O键长。在第十五类锆位点中，锆原子与十二个锆原子成键，形成兼具顶点共享、棱共享及面共享特征的ZrZr₁₂立方八面体配位多面体，Zr-Zr键长分布范围为3.20~3.24 Å。在第十六类锆位点中，锆原子与十二个锆原子成键，形成兼具顶点共享、棱共享及面共享特征的ZrZr₁₂立方八面体配位多面体，所有Zr-Zr键长均为3.24 Å。在第十七类锆位点中，锆原子与十二个锆原子成键，形成ZrZr₁₂立方八面体配位多面体；该多面体分别与三个等价的MgMg₆Zr₆立方八面体共享顶点、与九个ZrZr₁₂立方八面体共享顶点，与三个等价的MgMg₆Zr₆立方八面体共享棱、与二十一个ZrMg₃Zr₉立方八面体共享棱，并与十八个ZrZr₁₂立方八面体共享面。Zr-Zr键长分布范围为3.14~3.24 Å。在第十八类锆位点中，锆原子与十二个锆原子成键，形成ZrZr₁₂立方八面体配位多面体；该多面体分别与十二个ZrZr₁₂立方八面体共享顶点、与二十四个ZrMg₃Zr₉立方八面体共享棱，并与十八个ZrZr₁₂立方八面体共享面。所有Zr-Zr键长均为3.24 Å。在第十九类锆位点中，锆原子与十二个锆原子成键，形成兼具顶点共享、棱共享及面共享特征的ZrZr₁₂立方八面体配位多面体，Zr-Zr键长分布范围为3.20~3.24 Å。在第二十类锆位点中，锆原子与十二个锆原子成键，形成兼具顶点共享、棱共享及面共享特征的ZrZr₁₂立方八面体配位多面体，存在三个较短的（3.23 Å）与六个较长的（3.24 Å）Zr-Zr键长。在第二十一类锆位点中，锆原子与十二个锆原子成键，形成兼具顶点共享、棱共享及面共享特征的ZrZr₁₂立方八面体配位多面体，所有Zr-Zr键长均为3.24 Å。在第二十二类锆位点中，锆原子与十二个锆原子成键，形成ZrZr₁₂立方八面体配位多面体；该多面体分别与三个等价的MgMg₆Zr₆立方八面体共享顶点、与九个ZrZr₁₂立方八面体共享顶点，与三个等价的MgMg₆Zr₆立方八面体共享棱、与二十一个ZrZr₁₂立方八面体共享棱，并与十八个ZrZr₁₂立方八面体共享面。Zr-Zr键长分布范围为3.14~3.24 Å。
存在五类不等价的氧配位位点。在第一类氧位点中，氧原子以畸变矩形跷板式几何构型与四个锆原子成键。在第二类氧位点中，氧原子以矩形跷板式几何构型与四个锆原子成键。在第三类氧位点中，氧原子以矩形跷板式几何构型与四个锆原子成键。在第四类氧位点中，氧原子以矩形跷板式几何构型与四个锆原子成键。在第五类氧位点中，氧原子与四个锆原子成键，形成畸变OZr₄三角锥配位多面体；该多面体分别与三个等价的MgMg₆Zr₆立方八面体共享顶点、与六个等价的OZr₄三角锥共享顶点，并与三个等价的MgMg₆Zr₆立方八面体共享棱。