DOI: 10.17188/1284591
title: Materials Data on YbZr7Si7PO32 by Materials Project

description: YbZr7Si7PO32 is Zircon-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.23–2.43 Å. There are six inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.21 Å) and four longer (2.25 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.33 Å. In the third Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.18 Å) and four longer (2.29 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.18 Å) and four longer (2.29 Å) Zr–O bond lengths. In the fifth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.30 Å. In the sixth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.18 Å) and four longer (2.29 Å) Zr–O bond lengths. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted tetrahedral geometry to four equivalent O2- atoms. All Si–O bond lengths are 1.63 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. All Si–O bond lengths are 1.64 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. All Si–O bond lengths are 1.64 Å. In the fifth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. All Si–O bond lengths are 1.64 Å. In the sixth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Si–O bond lengths are 1.64 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.55 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+, one Zr4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Yb3+, one Zr4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+, one Zr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+, one Zr4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Si4+ atom.