Materials Data on Mg(BiO2)2 by Materials Project

Bi2MgO4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are two shorter (2.08 Å) and two longer (2.13 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO4 tetrahedra, corners with three BiO4 trigonal pyramids, and edges with six BiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.40 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine BiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Mg–O bond distances ranging from 2.03–2.11 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with three BiO4 tetrahedra, a cornercorner with one BiO4 trigonal pyramid, an edgeedge with one MgO6 octahedra, and edges with five BiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.44 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six BiO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent BiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.17–2.26 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six BiO4 tetrahedra, edges with two MgO6 octahedra, and edges with four BiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.11–2.21 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with three BiO4 tetrahedra, corners with two equivalent BiO4 trigonal pyramids, an edgeedge with one MgO6 octahedra, and edges with five BiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.12–2.54 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six BiO4 tetrahedra, edges with two MgO6 octahedra, and edges with four BiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.16–2.18 Å. There are twelve inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three MgO4 tetrahedra, corners with three BiO4 trigonal pyramids, edges with two equivalent MgO6 octahedra, and edges with four BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.39–2.43 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent BiO4 trigonal pyramids, edges with two MgO6 octahedra, and edges with four BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.36–2.47 Å. In the third Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with six MgO6 octahedra and corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Bi–O bond distances ranging from 2.21–2.34 Å. In the fourth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with three BiO4 tetrahedra, a cornercorner with one BiO4 trigonal pyramid, edges with three MgO6 octahedra, and edges with three BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.31–2.50 Å. In the fifth Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 trigonal pyramids that share corners with three MgO6 octahedra and corners with nine BiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–68°. There are a spread of Bi–O bond distances ranging from 2.18–2.32 Å. In the sixth Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with six MgO6 octahedra and corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Bi–O bond distances ranging from 2.21–2.36 Å. In the seventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO4 tetrahedra, edges with two equivalent BiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.36–2.41 Å. In the eighth Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with six MgO6 octahedra and corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Bi–O bond distances ranging from 2.22–2.33 Å. In the ninth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with three BiO4 tetrahedra, corners with two equivalent BiO4 trigonal pyramids, edges with three MgO6 octahedra, and edges with three BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.29–2.51 Å. In the tenth Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with six MgO6 octahedra and corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of Bi–O bond distances ranging from 2.21–2.34 Å. In the eleventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent BiO4 trigonal pyramids, edges with two MgO6 octahedra, and edges with four BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.36–2.57 Å. In the twelfth Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 trigonal pyramids that share corners with three MgO6 octahedra and corners with nine BiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–70°. There are a spread of Bi–O bond distances ranging from 2.15–2.31 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Bi3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to one Mg2+ and three Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Mg2+ and three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two equivalent Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms.

Bi₂MgO₄为类尖晶石结构，结晶于单斜晶系Cm空间群，其结构为三维网状结构。该结构中存在8个不等价Mg²+配位位点：第一个Mg²+位点中，Mg²+与4个O²-配位形成MgO₄四面体（MgO₄ tetrahedra），该四面体与3个MgO₆八面体（MgO₆ octahedra）以及9个BiO₆八面体（BiO₆ octahedra）通过共角相连，共角八面体的倾斜角范围为52°~57°，Mg-O键长分为两组，两个较短键长为2.08 Å，两个较长键长为2.13 Å；第二个Mg²+位点中，Mg²+与6个O²-配位形成MgO₆八面体（MgO₆ octahedra），该八面体与3个MgO₄四面体（MgO₄ tetrahedra）、3个BiO₄三角锥（BiO₄ trigonal pyramids）共角相连，并与6个BiO₆八面体（BiO₆ octahedra）共边相连，Mg-O键长分布范围为2.10~2.40 Å；第三个Mg²+位点中，Mg²+与4个O²-配位形成MgO₄四面体（MgO₄ tetrahedra），该四面体与3个MgO₆八面体（MgO₆ octahedra）以及9个BiO₆八面体（BiO₆ octahedra）共角相连，共角八面体的倾斜角范围为50°~58°，Mg-O键长分布范围为2.03~2.11 Å；第四个Mg²+位点中，Mg²+与6个O²-配位形成MgO₆八面体（MgO₆ octahedra），该八面体与2个等价的MgO₄四面体（MgO₄ tetrahedra）、3个BiO₄四面体（BiO₄ tetrahedra）共角相连，与1个BiO₄三角锥（BiO₄ trigonal pyramids）通过双角相连，与1个MgO₆八面体（MgO₆ octahedra）通过双边相连，并与5个BiO₆八面体（BiO₆ octahedra）共边相连，Mg-O键长分布范围为2.08~2.44 Å；第五个Mg²+位点中，Mg²+与6个O²-配位形成MgO₆八面体（MgO₆ octahedra），该八面体与6个BiO₄四面体（BiO₄ tetrahedra）共角相连，与2个MgO₆八面体（MgO₆ octahedra）以及4个等价的BiO₆八面体（BiO₆ octahedra）共边相连，Mg-O键长分布范围为2.17~2.26 Å；第六个Mg²+位点中，Mg²+与6个O²-配位形成MgO₆八面体（MgO₆ octahedra），该八面体与6个BiO₄四面体（BiO₄ tetrahedra）共角相连，与2个MgO₆八面体（MgO₆ octahedra）以及4个BiO₆八面体（BiO₆ octahedra）共边相连，Mg-O键长分布范围为2.11~2.21 Å；第七个Mg²+位点中，Mg²+与6个O²-配位形成MgO₆八面体（MgO₆ octahedra），该八面体与1个MgO₄四面体（MgO₄ tetrahedra）通过双角相连，与3个BiO₄四面体（BiO₄ tetrahedra）、2个等价的BiO₄三角锥（BiO₄ trigonal pyramids）共角相连，与1个MgO₆八面体（MgO₆ octahedra）通过双边相连，并与5个BiO₆八面体（BiO₆ octahedra）共边相连，Mg-O键长分布范围为2.12~2.54 Å；第八个Mg²+位点中，Mg²+与6个O²-配位形成MgO₆八面体（MgO₆ octahedra），该八面体与6个BiO₄四面体（BiO₄ tetrahedra）共角相连，与2个MgO₆八面体（MgO₆ octahedra）以及4个BiO₆八面体（BiO₆ octahedra）共边相连，Mg-O键长分布范围为2.16~2.18 Å。该结构中存在12个不等价Bi³+配位位点：第一个Bi³+位点中，Bi³+与6个O²-配位形成BiO₆八面体（BiO₆ octahedra），该八面体与3个MgO₄四面体（MgO₄ tetrahedra）、3个BiO₄三角锥（BiO₄ trigonal pyramids）共角相连，与2个等价的MgO₆八面体（MgO₆ octahedra）以及4个BiO₆八面体（BiO₆ octahedra）共边相连，Bi-O键长分布范围为2.39~2.43 Å；第二个Bi³+位点中，Bi³+与6个O²-配位形成BiO₆八面体（BiO₆ octahedra），该八面体与3个等价的MgO₄四面体（MgO₄ tetrahedra）、3个等价的BiO₄三角锥（BiO₄ trigonal pyramids）共角相连，与2个MgO₆八面体（MgO₆ octahedra）以及4个BiO₆八面体（BiO₆ octahedra）共边相连，Bi-O键长分布范围为2.36~2.47 Å；第三个Bi³+位点中，Bi³+与4个O²-配位形成BiO₄四面体（BiO₄ tetrahedra），该四面体与6个MgO₆八面体（MgO₆ octahedra）以及6个BiO₆八面体（BiO₆ octahedra）共角相连，共角八面体的倾斜角范围为50°~66°，Bi-O键长分布范围为2.21~2.34 Å；第四个Bi³+位点中，Bi³+与6个O²-配位形成BiO₆八面体（BiO₆ octahedra），该八面体与2个等价的MgO₄四面体（MgO₄ tetrahedra）、3个BiO₄四面体（BiO₄ tetrahedra）共角相连，与1个BiO₄三角锥（BiO₄ trigonal pyramids）通过双角相连，与3个MgO₆八面体（MgO₆ octahedra）以及3个BiO₆八面体（BiO₆ octahedra）共边相连，Bi-O键长分布范围为2.31~2.50 Å；第五个Bi³+位点中，Bi³+与4个O²-配位形成BiO₄三角锥（BiO₄ trigonal pyramids），该三角锥与3个MgO₆八面体（MgO₆ octahedra）以及9个BiO₆八面体（BiO₆ octahedra）共角相连，共角八面体的倾斜角范围为41°~68°，Bi-O键长分布范围为2.18~2.32 Å；第六个Bi³+位点中，Bi³+与4个O²-配位形成BiO₄四面体（BiO₄ tetrahedra），该四面体与6个MgO₆八面体（MgO₆ octahedra）以及6个BiO₆八面体（BiO₆ octahedra）共角相连，共角八面体的倾斜角范围为50°~67°，Bi-O键长分布范围为2.21~2.36 Å；第七个Bi³+位点中，Bi³+与6个O²-配位形成BiO₆八面体（BiO₆ octahedra），该八面体与6个BiO₄四面体（BiO₄ tetrahedra）共角相连，与2个等价的BiO₆八面体（BiO₆ octahedra）以及4个MgO₆八面体（MgO₆ octahedra）共边相连，Bi-O键长分布范围为2.36~2.41 Å；第八个Bi³+位点中，Bi³+与4个O²-配位形成BiO₄四面体（BiO₄ tetrahedra），该四面体与6个MgO₆八面体（MgO₆ octahedra）以及6个BiO₆八面体（BiO₆ octahedra）共角相连，共角八面体的倾斜角范围为48°~67°，Bi-O键长分布范围为2.22~2.33 Å；第九个Bi³+位点中，Bi³+与6个O²-配位形成BiO₆八面体（BiO₆ octahedra），该八面体与1个MgO₄四面体（MgO₄ tetrahedra）通过双角相连，与3个BiO₄四面体（BiO₄ tetrahedra）、2个等价的BiO₄三角锥（BiO₄ trigonal pyramids）共角相连，与3个MgO₆八面体（MgO₆ octahedra）以及3个BiO₆八面体（BiO₆ octahedra）共边相连，Bi-O键长分布范围为2.29~2.51 Å；第十个Bi³+位点中，Bi³+与4个O²-配位形成BiO₄四面体（BiO₄ tetrahedra），该四面体与6个MgO₆八面体（MgO₆ octahedra）以及6个BiO₆八面体（BiO₆ octahedra）共角相连，共角八面体的倾斜角范围为49°~66°，Bi-O键长分布范围为2.21~2.34 Å；第十一个Bi³+位点中，Bi³+与6个O²-配位形成BiO₆八面体（BiO₆ octahedra），该八面体与3个等价的MgO₄四面体（MgO₄ tetrahedra）、3个等价的BiO₄三角锥（BiO₄ trigonal pyramids）共角相连，与2个MgO₆八面体（MgO₆ octahedra）以及4个BiO₆八面体（BiO₆ octahedra）共边相连，Bi-O键长分布范围为2.36~2.57 Å；第十二个Bi³+位点中，Bi³+与4个O²-配位形成BiO₄三角锥（BiO₄ trigonal pyramids），该三角锥与3个MgO₆八面体（MgO₆ octahedra）以及9个BiO₆八面体（BiO₆ octahedra）共角相连，共角八面体的倾斜角范围为38°~70°，Bi-O键长分布范围为2.15~2.31 Å。该结构中存在24个不等价O²-配位位点：第一个O²-位点中，O²-以矩形跷跷板型配位几何与2个Mg²+以及2个Bi³+相连；第二个O²-位点中，O²-以矩形跷跷板型配位几何与2个Mg²+以及2个等价的Bi³+相连；第三个O²-位点中，O²-以矩形跷跷板型配位几何与1个Mg²+以及3个Bi³+相连；第四个O²-位点中，O²-以畸变矩形跷跷板型配位几何与4个Bi³+相连；第五个O²-位点中，O²-以矩形跷跷板型配位几何与2个Mg²+以及2个Bi³+相连；第六个O²-位点中，O²-以畸变矩形跷跷板型配位几何与1个Mg²+以及3个Bi³+相连；第七个O²-位点中，O²-以畸变四面体配位几何与1个Mg²+以及3个Bi³+相连；第八个O²-位点中，O²-以畸变四面体配位几何与1个Mg²+以及3个Bi³+相连；第九个O²-位点中，O²-以矩形跷跷板型配位几何与1个Mg²+以及3个Bi³+相连；第十个O²-位点中，O²-以畸变矩形跷跷板型配位几何与2个Mg²+以及2个Bi³+相连；第十一个O²-位点中，O²-以畸变矩形跷跷板型配位几何与1个Mg²+以及3个Bi³+相连；第十二个O²-位点中，O²-以畸变矩形跷跷板型配位几何与2个Mg²+以及2个Bi³+相连；第十三个O²-位点中，O²-以矩形跷跷板型配位几何与1个Mg²+以及3个Bi³+相连；第十四个O²-位点中，O²-以畸变矩形跷跷板型配位几何与1个Mg²+以及3个Bi³+相连；第十五个O²-位点中，O²-以矩形跷跷板型配位几何与1个Mg²+以及3个Bi³+相连；第十六个O²-位点中，O²-以矩形跷跷板型配位几何与1个Mg²+以及3个Bi³+相连；第十七个O²-位点中，O²-以畸变矩形跷跷板型配位几何与2个Mg²+以及2个Bi³+相连；第十八个O²-位点中，O²-以畸变矩形跷跷板型配位几何与2个Mg²+以及2个Bi³+相连；第十九个O²-位点中，O²-以畸变矩形跷跷板型配位几何与2个Mg²+以及2个等价的Bi³+相连；第二十个O²-位点中，O²-以矩形跷跷板型配位几何与1个Mg²+以及3个Bi³+相连；第二十一个O²-位点中，O²-以畸变矩形跷跷板型配位几何与1个Mg²+以及3个Bi³+相连；第二十二个O²-位点中，O²-以矩形跷跷板型配位几何与4个Bi³+相连；第二十三个O²-位点中，O²-以畸变矩形跷跷板型配位几何与1个Mg²+以及3个Bi³+相连；第二十四个O²-位点中，O²-以畸变矩形跷跷板型配位几何与1个Mg²+以及3个Bi³+相连。