Materials Data on LiCaP3H8O13 by Materials Project
LiCaP3H8O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four PO4 tetrahedra and edges with two equivalent CaO7 pentagonal bipyramids. There are a spread of Li–O bond distances ranging from 2.06–2.32 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with two equivalent CaO7 pentagonal bipyramids. There are a spread of Li–O bond distances ranging from 2.15–2.20 Å. Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with five PO4 tetrahedra and edges with two LiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.48 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one CaO7 pentagonal bipyramid, and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ca2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ca2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ca2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Ca2+, and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms.