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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca5(PO4)3 by Materials Project

Ca5(PO4)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.84 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with four equivalent CaO6 pentagonal pyramids, corners with four equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.77 Å. P+4.67+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CaO6 pentagonal pyramids and an edgeedge with one CaO6 pentagonal pyramid. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P+4.67+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P+4.67+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P+4.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5P3CO12 by Materials Project

Ca5(PO4)3C crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional and consists of two methane molecules and one Ca5(PO4)3 framework. In the Ca5(PO4)3 framework, there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.85 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.91 Å. P4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5P3ClO12 by Materials Project

Ca5(PO4)3Cl crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.32–2.54 Å. The Ca–Cl bond length is 2.82 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.91 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.80 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. Cl1- is bonded in a 3-coordinate geometry to three equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5P3HO13 by Materials Project

Ca5(PO4)3OH crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.80 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.89 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Ca2+ and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5P3O12F by Materials Project

Ca5(PO4)3F crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.85 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.37–2.74 Å. The Ca–F bond length is 2.33 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗