Materials Data on Ca10P6SO24 by Materials Project

Abstract

Ca10(PO4)6S crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are ten inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one S2- and six O2- atoms. The Ca–S bond length is 2.94 Å. There are a spread of Ca–O bond distances ranging from 2.32–2.98 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one S2- and six O2- atoms. The Ca–S bond length is 2.92 Å. There are a spread of Ca–O bond distances ranging from 2.29–2.88 Å. In the third 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 2.34–2.53 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.67 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one S2- and six O2- atoms. The Ca–S bond length is 2.91 Å. There are a spread of Ca–O bond distances ranging from 2.33–2.96 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one S2- and six O2- atoms. The Ca–S bond length is 3.00 Å. There are a spread of Ca–O bond distances ranging from 2.31–2.90 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one S2- and six O2- atoms. The Ca–S bond length is 2.91 Å. There are a spread of Ca–O bond distances ranging from 2.29–3.04 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.59 Å. In the ninth 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 2.36–2.62 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one S2- and six O2- atoms. The Ca–S bond length is 2.94 Å. There are a spread of Ca–O bond distances ranging from 2.31–2.93 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. S2- is bonded in a distorted octahedral geometry to six Ca2+ atoms. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two 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 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. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom.