Materials Data on Li8Be6P7O29 by Materials Project

Abstract

Li8Be6P7O29 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent Li sites. In the first Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with three BeO4 tetrahedra, corners with three PO4 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.54 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three BeO4 tetrahedra and corners with four PO4 tetrahedra. There are one shorter (2.03 Å) and three longer (2.07 Å) Li–O bond lengths. In the third Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.54 Å. In the fourth Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.54 Å. In the fifth Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.50 Å. In the sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three BeO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–1.99 Å. In the seventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three BeO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–1.98 Å. In the eighth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three BeO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–1.99 Å. There are six inequivalent Be sites. In the first Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. There is one shorter (1.63 Å) and three longer (1.65 Å) Be–O bond length. In the second Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of Be–O bond distances ranging from 1.63–1.65 Å. In the third Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. There is one shorter (1.63 Å) and three longer (1.65 Å) Be–O bond length. In the fourth Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with four PO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.64 Å) Be–O bond length. In the fifth Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with four PO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.64 Å) Be–O bond length. In the sixth Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with four PO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.64 Å) Be–O bond length. There are seven inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with four BeO4 tetrahedra. All P–O bond lengths are 1.55 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with four BeO4 tetrahedra. All P–O bond lengths are 1.55 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with four BeO4 tetrahedra. All P–O bond lengths are 1.55 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four BeO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four BeO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. All P–O bond lengths are 1.55 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four BeO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are twenty-nine inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to one Li, one Be, and one P atom. In the second O site, O is bonded in a 4-coordinate geometry to three Li and one P atom. In the third O site, O is bonded in a 4-coordinate geometry to three Li and one P atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Li and one P atom. In the fifth O site, O is bonded in a linear geometry to one Li and one P atom. In the sixth O site, O is bonded in a linear geometry to two equivalent Li atoms. In the seventh O site, O is bonded in a trigonal planar geometry to one Li, one Be, and one P atom. In the eighth O site, O is bonded in a trigonal planar geometry to one Li, one Be, and one P atom. In the ninth O site, O is bonded in a trigonal planar geometry to one Li, one Be, and one P atom. In the tenth O site, O is bonded in a trigonal planar geometry to one Li, one Be, and one P atom. In the eleventh O site, O is bonded in a trigonal planar geometry to one Li, one Be, and one P atom. In the twelfth O site, O is bonded in a trigonal planar geometry to one Li, one Be, and one P atom. In the thirteenth O site, O is bonded in a trigonal non-coplanar geometry to one Li, one Be, and one P atom. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Be, and one P atom. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Be, and one P atom. In the sixteenth O site, O is bonded in a trigonal planar geometry to one Li, one Be, and one P atom. In the seventeenth O site, O is bonded in a trigonal planar geometry to one Li, one Be, and one P atom. In the eighteenth O site, O is bonded in a trigonal planar geometry to one Li, one Be, and one P atom. In the nineteenth O site, O is bonded in a trigonal planar geometry to one Li, one Be, and one P atom. In the twentieth O site, O is bonded in a trigonal planar geometry to one Li, one Be, and one P atom. In the twenty-first O site, O is bonded in a trigonal planar geometry to one Li, one Be, and one P atom. In the twenty-second O site, O is bonded in a trigonal planar geometry to one Li, one Be, and one P atom. In the twenty-third O site, O is bonded in a trigonal planar geometry to one Li, one Be, and one P atom. In the twenty-fourth O site, O is bonded in a trigonal planar geometry to one Li, one Be, and one P atom. In the twenty-fifth O site, O is bonded in a trigonal planar geometry to one Li, one Be, and one P atom. In the twenty-sixth O site, O is bonded in a trigonal planar geometry to one Li, one Be, and one P atom. In the twenty-seventh O site, O is bonded in a trigonal planar geometry to one Li, one Be, and one P atom. In the twenty-eighth O site, O is bonded in a trigonal non-coplanar geometry to one Li, one Be, and one P atom. In the twenty-ninth O site, O is bonded in a trigonal non-coplanar geometry to one Li, one Be, and one P atom.