DOI: 10.17188/1734210
title: Materials Data on Ca4Al2P2H10O13F8 by Materials Project

description: Ca4Al2P2H10O13F8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.70 Å. There are a spread of Ca–F bond distances ranging from 2.24–2.66 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.58 Å. There are a spread of Ca–F bond distances ranging from 2.30–2.51 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.60 Å. There are a spread of Ca–F bond distances ranging from 2.29–2.57 Å. In the fourth Ca2+ site, Ca2+ is bonded to two O2- and five F1- atoms to form CaO2F5 pentagonal bipyramids that share a cornercorner with one AlO3F3 octahedra, a cornercorner with one PO4 tetrahedra, an edgeedge with one AlO3F3 octahedra, and an edgeedge with one CaO2F5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 32°. There are one shorter (2.30 Å) and one longer (2.36 Å) Ca–O bond lengths. There are a spread of Ca–F bond distances ranging from 2.25–2.50 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to three O2- and three F1- atoms to form AlO3F3 octahedra that share corners with three equivalent PO4 tetrahedra and an edgeedge with one CaO2F5 pentagonal bipyramid. There is one shorter (1.87 Å) and two longer (1.94 Å) Al–O bond length. There are a spread of Al–F bond distances ranging from 1.83–1.85 Å. In the second Al3+ site, Al3+ is bonded to three O2- and three F1- atoms to form AlO3F3 octahedra that share a cornercorner with one CaO2F5 pentagonal bipyramid and corners with three equivalent PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.94 Å. There is one shorter (1.82 Å) and two longer (1.85 Å) Al–F bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent AlO3F3 octahedra. The corner-sharing octahedra tilt angles range from 33–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent AlO3F3 octahedra and a cornercorner with one CaO2F5 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 35–52°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are ten 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 1.00 Å. In the second 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 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 0.99 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 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the tenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to two Ca2+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a water-like geometry to two Ca2+ and two H1+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Ca2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two Ca2+ and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ca2+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Ca2+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Ca2+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Al3+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Ca2+ and one Al3+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two Ca2+ and one Al3+ atom.