Materials Data on Li2V3TeO8 by Materials Project

Li2V3TeO8 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, and edges with six VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.10–2.35 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–69°. There are a spread of Li–O bond distances ranging from 2.01–2.12 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–71°. There are a spread of Li–O bond distances ranging from 2.00–2.13 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, and edges with six VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.34 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.33 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–70°. There are a spread of Li–O bond distances ranging from 2.04–2.10 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–69°. There are a spread of Li–O bond distances ranging from 2.01–2.12 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, and edges with six VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.35 Å. There are twelve inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.93–2.29 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.86–2.35 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.81–2.46 Å. In the fourth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.84–2.46 Å. In the fifth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.28 Å. In the sixth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.93–2.30 Å. In the seventh V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.93–2.33 Å. In the eighth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.27 Å. In the ninth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.84–2.47 Å. In the tenth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.94–2.40 Å. In the eleventh V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.97–2.26 Å. In the twelfth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.92–2.34 Å. There are four inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.63 Å. In the second Te1- site, Te1- is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.61 Å. In the third Te1- site, Te1- is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.61 Å. In the fourth Te1- site, Te1- is bonded to four O2- atoms to form distorted TeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–74°. There are a spread of Te–O bond distances ranging from 1.93–2.56 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V5+ atoms. In the fourth O2- site, O2- is bonded to two Li1+ and two V5+ atoms to form distorted corner-sharing OLi2V2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the sixth O2- site, O2- is bonded to three V5+ and one Te1- atom to form distorted corner-sharing OV3Te tetrahedra. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the eleventh O2- site, O2- is bonded to three V5+ and one Te1- atom to form distorted corner-sharing OV3Te tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the thirteenth O2- site, O2- is bonded to two Li1+ and two V5+ atoms to form distorted corner-sharing OLi2V2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the twenty-second O2- site, O2- is bonded in a distorted tetrahedral geometry to three V5+ and one Te1- atom. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the twenty-seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to three V5+ and one Te1- atom. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V5+ atoms. In the thirty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V5+ atoms.

Li₂V₃TeO₈ 具有类水锰矿（Hausmannite）衍生结构，结晶于三斜晶系P1空间群，为三维骨架结构。体系中共存在8个不等价Li⁺位点：
在第1个Li⁺不等价位点中，Li⁺与6个O²⁻原子配位形成LiO₆八面体，该八面体与1个TeO₄四面体共享1个角顶，与3个LiO₄四面体共享角顶，并与6个VO₆八面体共享棱边。Li–O键长分布范围为2.10~2.35 Å。
在第2个Li⁺不等价位点中，Li⁺与4个O²⁻原子配位形成LiO₄四面体，该四面体与3个LiO₆八面体及9个VO₆八面体共享角顶。共角八面体的倾斜角范围为44°~69°，Li–O键长分布为2.01~2.12 Å。
在第3个Li⁺不等价位点中，Li⁺与4个O²⁻原子配位形成LiO₄四面体，该四面体与3个LiO₆八面体及9个VO₆八面体共享角顶。共角八面体的倾斜角范围为44°~71°，Li–O键长分布为2.00~2.13 Å。
在第4个Li⁺不等价位点中，Li⁺与6个O²⁻原子配位形成LiO₆八面体，该八面体与1个TeO₄四面体共享1个角顶，与3个LiO₄四面体共享角顶，并与6个VO₆八面体共享棱边。Li–O键长分布范围为2.08~2.34 Å。
在第5个Li⁺不等价位点中，Li⁺与6个O²⁻原子配位形成LiO₆八面体，该八面体与3个LiO₄四面体共享角顶，并与6个VO₆八面体共享棱边。Li–O键长分布范围为2.09~2.33 Å。
在第6个Li⁺不等价位点中，Li⁺与4个O²⁻原子配位形成LiO₄四面体，该四面体与3个LiO₆八面体及9个VO₆八面体共享角顶。共角八面体的倾斜角范围为48°~70°，Li–O键长分布为2.04~2.10 Å。
在第7个Li⁺不等价位点中，Li⁺与4个O²⁻原子配位形成LiO₄四面体，该四面体与3个LiO₆八面体及9个VO₆八面体共享角顶。共角八面体的倾斜角范围为45°~69°，Li–O键长分布为2.01~2.12 Å。
在第8个Li⁺不等价位点中，Li⁺与6个O²⁻原子配位形成LiO₆八面体，该八面体与1个TeO₄四面体共享1个角顶，与3个LiO₄四面体共享角顶，并与6个VO₆八面体共享棱边。Li–O键长分布范围为2.07~2.35 Å。

体系中共存在12个不等价V⁵+位点：
在第1个V⁵+位点中，V⁵+与6个O²⁻原子配位形成畸变VO₆八面体，该八面体与1个TeO₄四面体共享1个角顶，与3个LiO₄四面体共享角顶，与2个LiO₆八面体及4个VO₆八面体共享棱边。V–O键长分布范围为1.93~2.29 Å。
在第2个V⁵+位点中，V⁵+与6个O²⁻原子配位形成畸变VO₆八面体，该八面体与1个TeO₄四面体共享1个角顶，与3个LiO₄四面体共享角顶，与2个LiO₆八面体及4个VO₆八面体共享棱边。V–O键长分布范围为1.86~2.35 Å。
在第3个V⁵+位点中，V⁵+与6个O²⁻原子配位形成畸变VO₆八面体，该八面体与1个TeO₄四面体共享1个角顶，与3个LiO₄四面体共享角顶，与2个LiO₆八面体及4个VO₆八面体共享棱边。V–O键长分布范围为1.81~2.46 Å。
在第4个V⁵+位点中，V⁵+与6个O²⁻原子配位形成畸变VO₆八面体，该八面体与1个TeO₄四面体共享1个角顶，与3个LiO₄四面体共享角顶，与2个LiO₆八面体及4个VO₆八面体共享棱边。V–O键长分布范围为1.84~2.46 Å。
在第5个V⁵+位点中，V⁵+与6个O²⁻原子配位形成畸变VO₆八面体，该八面体与3个LiO₄四面体共享角顶，与2个LiO₆八面体及4个VO₆八面体共享棱边。V–O键长分布范围为1.95~2.28 Å。
在第6个V⁵+位点中，V⁵+与6个O²⁻原子配位形成畸变VO₆八面体，该八面体与3个LiO₄四面体共享角顶，与2个LiO₆八面体及4个VO₆八面体共享棱边。V–O键长分布范围为1.93~2.30 Å。
在第7个V⁵+位点中，V⁵+与6个O²⁻原子配位形成畸变VO₆八面体，该八面体与1个TeO₄四面体共享1个角顶，与3个LiO₄四面体共享角顶，与2个LiO₆八面体及4个VO₆八面体共享棱边。V–O键长分布范围为1.93~2.33 Å。
在第8个V⁵+位点中，V⁵+与6个O²⁻原子配位形成畸变VO₆八面体，该八面体与1个TeO₄四面体共享1个角顶，与3个LiO₄四面体共享角顶，与2个LiO₆八面体及4个VO₆八面体共享棱边。V–O键长分布范围为1.95~2.27 Å。
在第9个V⁵+位点中，V⁵+与6个O²⁻原子配位形成畸变VO₆八面体，该八面体与3个LiO₄四面体共享角顶，与2个LiO₆八面体及4个VO₆八面体共享棱边。V–O键长分布范围为1.84~2.47 Å。
在第10个V⁵+位点中，V⁵+与6个O²⁻原子配位形成畸变VO₆八面体，该八面体与1个TeO₄四面体共享1个角顶，与3个LiO₄四面体共享角顶，与2个LiO₆八面体及4个VO₆八面体共享棱边。V–O键长分布范围为1.94~2.40 Å。
在第11个V⁵+位点中，V⁵+与6个O²⁻原子配位形成VO₆八面体，该八面体与1个TeO₄四面体共享1个角顶，与3个LiO₄四面体共享角顶，与2个LiO₆八面体及4个VO₆八面体共享棱边。V–O键长分布范围为1.97~2.26 Å。
在第12个V⁵+位点中，V⁵+与6个O²⁻原子配位形成畸变VO₆八面体，该八面体与1个TeO₄四面体共享1个角顶，与3个LiO₄四面体共享角顶，与2个LiO₆八面体及4个VO₆八面体共享棱边。V–O键长分布范围为1.92~2.34 Å。

体系中共存在4个不等价Te1⁻位点：
在第1个Te1⁻位点中，Te1⁻为4配位构型，与4个O²⁻原子配位，Te–O键长分布范围为1.92~2.63 Å。
在第2个Te1⁻位点中，Te1⁻为4配位构型，与4个O²⁻原子配位，Te–O键长分布范围为1.92~2.61 Å。
在第3个Te1⁻位点中，Te1⁻为4配位构型，与4个O²⁻原子配位，Te–O键长分布范围为1.91~2.61 Å。
在第4个Te1⁻位点中，Te1⁻与4个O²⁻原子配位形成畸变TeO₄四面体，该四面体与3个LiO₆八面体及9个VO₆八面体共享角顶。共角八面体的倾斜角范围为52°~74°，Te–O键长分布范围为1.93~2.56 Å。

体系中共存在32个不等价O²⁻位点：
在第1个O²⁻位点中，O²⁻为畸变矩形跷跷板构型，与2个Li⁺及2个V⁵+原子配位。
在第2个O²⁻位点中，O²⁻为畸变矩形跷跷板构型，与2个Li⁺及2个V⁵+原子配位。
在第3个O²⁻位点中，O²⁻为矩形跷跷板构型，与1个Li⁺及3个V⁵+原子配位。
在第4个O²⁻位点中，O²⁻与2个Li⁺及2个V⁵+原子配位，形成共角畸变OLi₂V₂三角锥结构。
在第5个O²⁻位点中，O²⁻为畸变矩形跷跷板构型，与1个Li⁺、2个V⁵+及1个Te1⁻原子配位。
在第6个O²⁻位点中，O²⁻与3个V⁵+及1个Te1⁻原子配位，形成共角畸变OV₃Te四面体结构。
在第7个O²⁻位点中，O²⁻为矩形跷跷板构型，与1个Li⁺、2个V⁵+及1个Te1⁻原子配位。
在第8个O²⁻位点中，O²⁻为畸变矩形跷跷板构型，与1个Li⁺、2个V⁵+及1个Te1⁻原子配位。
在第9个O²⁻位点中，O²⁻为畸变矩形跷跷板构型，与1个Li⁺、2个V⁵+及1个Te1⁻原子配位。
在第10个O²⁻位点中，O²⁻为畸变矩形跷跷板构型，与1个Li⁺、2个V⁵+及1个Te1⁻原子配位。
在第11个O²⁻位点中，O²⁻与3个V⁵+及1个Te1⁻原子配位，形成共角畸变OV₃Te四面体结构。
在第12个O²⁻位点中，O²⁻为畸变矩形跷跷板构型，与1个Li⁺、2个V⁵+及1个Te1⁻原子配位。
在第13个O²⁻位点中，O²⁻与2个Li⁺及2个V⁵+原子配位，形成共角畸变OLi₂V₂三角锥结构。
在第14个O²⁻位点中，O²⁻为矩形跷跷板构型，与1个Li⁺及3个V⁵+原子配位。
在第15个O²⁻位点中，O²⁻为畸变矩形跷跷板构型，与2个Li⁺及2个V⁵+原子配位。
在第16个O²⁻位点中，O²⁻为矩形跷跷板构型，与2个Li⁺及2个V⁵+原子配位。
在第17个O²⁻位点中，O²⁻为矩形跷跷板构型，与2个Li⁺及2个V⁵+原子配位。
在第18个O²⁻位点中，O²⁻为畸变矩形跷跷板构型，与2个Li⁺及2个V⁵+原子配位。
在第19个O²⁻位点中，O²⁻为矩形跷跷板构型，与1个Li⁺及3个V⁵+原子配位。
在第20个O²⁻位点中，O²⁻为畸变矩形跷跷板构型，与2个Li⁺及2个V⁵+原子配位。
在第21个O²⁻位点中，O²⁻为畸变矩形跷跷板构型，与1个Li⁺、2个V⁵+及1个Te1⁻原子配位。
在第22个O²⁻位点中，O²⁻为畸变四面体构型，与3个V⁵+及1个Te1⁻原子配位。
在第23个O²⁻位点中，O²⁻为矩形跷跷板构型，与1个Li⁺、2个V⁵+及1个Te1⁻原子配位。
在第24个O²⁻位点中，O²⁻为畸变矩形跷跷板构型，与1个Li⁺、2个V⁵+及1个Te1⁻原子配位。
在第25个O²⁻位点中，O²⁻为畸变矩形跷跷板构型，与1个Li⁺、2个V⁵+及1个Te1⁻原子配位。
在第26个O²⁻位点中，O²⁻为畸变矩形跷跷板构型，与1个Li⁺、2个V⁵+及1个Te1⁻原子配位。
在第27个O²⁻位点中，O²⁻为畸变四面体构型，与3个V⁵+及1个Te1⁻原子配位。
在第28个O²⁻位点中，O²⁻为畸变矩形跷跷板构型，与1个Li⁺、2个V⁵+及1个Te1⁻原子配位。
在第29个O²⁻位点中，O²⁻为畸变矩形跷跷板构型，与2个Li⁺及2个V⁵+原子配位。
在第30个O²⁻位点中，O²⁻为矩形跷跷板构型，与1个Li⁺及3个V⁵+原子配位。
在第31个O²⁻位点中，O²⁻为矩形跷跷板构型，与2个Li⁺及2个V⁵+原子配位。
在第32个O²⁻位点中，O²⁻为矩形跷跷板构型，与2个Li⁺及2个V⁵+原子配位。