DOE OSTI2020
Li11Sc7Ti(PO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.61 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two PO4 tetrahedra and a cornercorner with one TiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.22 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.47 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.59 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.26 Å. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.82–2.55 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share an edgeedge with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.27 Å. In the eighth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.56 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.77 Å. In the tenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.54 Å. In the eleventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.52 Å. There are seven inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to five O2- atoms to form distorted ScO5 trigonal bipyramids that share a cornercorner with one PO4 tetrahedra and a cornercorner with one TiO5 trigonal bipyramid. There are a spread of Sc–O bond distances ranging from 1.94–2.41 Å. In the second Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Sc–O bond distances ranging from 1.82–2.50 Å. In the third Sc3+ site, Sc3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sc–O bond distances ranging from 2.00–2.38 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.30 Å. In the fifth Sc3+ site, Sc3+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 1.81–2.63 Å. In the sixth Sc3+ site, Sc3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sc–O bond distances ranging from 1.94–2.58 Å. In the seventh Sc3+ site, Sc3+ is bonded to five O2- atoms to form distorted ScO5 trigonal bipyramids that share corners with two PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.04–2.19 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one PO4 tetrahedra, a cornercorner with one ScO5 trigonal bipyramid, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.75–2.20 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra, a cornercorner with one ScO5 trigonal bipyramid, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.50–1.70 Å. In the third P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.51–2.04 Å. In the fourth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO5 trigonal bipyramid and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the sixth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the seventh P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.57–1.72 Å. In the eighth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.67 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ScO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.50–1.67 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ScO5 trigonal bipyramid and a cornercorner with one LiO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.51–1.68 Å. In the eleventh P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the twelfth P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.56–1.59 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Sc3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sc3+, and one P5+ atom. In the third O2- site, O2- is bonded in a T-shaped geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two P5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sc3+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sc3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sc3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sc3+, and one Ti4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sc3+, one P5+, and one O2- atom. The O–O bond length is 1.50 Å. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sc3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Li1+ and one Sc3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+, one Sc3+, and one O2- atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sc3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sc3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Sc3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sc3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Sc3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sc3+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two P5+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sc3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sc3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Sc3+, and one O2- atom. The O–O bond length is 1.52 Å. In the thirty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sc3+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Sc3+ atom. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sc3+, one P5+, and one O2- atom. The O–O bond length is 1.50 Å. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sc3+, one P5+, and one O2- atom. The O–O bond length is 1.49 Å. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sc3+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Sc3+, one P5+, and one O2- atom. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sc3+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+ and two Sc3+ atoms. In the forty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sc3+, and one O2- atom. In the forty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sc3+, and one O2- atom. In the forty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sc3+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Sc3+, and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sc3+, and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sc3+, and one P5+ atom.