Materials Data on Ca6Te5N2O21 by Materials Project

Abstract

Ca6N2Te5O21 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six 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 2.35–2.82 Å. In the second 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 2.45–2.77 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 2.28–2.66 Å. In the fourth 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 2.35–2.76 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.71 Å. In the sixth Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent CaO6 octahedra, an edgeedge with one CaO6 octahedra, and edges with two equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 64–69°. There are a spread of Ca–O bond distances ranging from 2.25–2.66 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. In the second N1+ site, N1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. There are five inequivalent Te+5.60+ sites. In the first Te+5.60+ site, Te+5.60+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. In the second Te+5.60+ site, Te+5.60+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.93 Å) Te–O bond length. In the third Te+5.60+ site, Te+5.60+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.90 Å. In the fourth Te+5.60+ site, Te+5.60+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.92 Å) Te–O bond length. In the fifth Te+5.60+ site, Te+5.60+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.91 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one N1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and one Te+5.60+ atom. In the fourth O2- site, O2- is bonded to three Ca2+ and one Te+5.60+ atom to form a mixture of distorted corner and edge-sharing OCa3Te tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Te+5.60+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Te+5.60+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te+5.60+ atom. In the eighth O2- site, O2- is bonded to three Ca2+ and one Te+5.60+ atom to form distorted corner-sharing OCa3Te tetrahedra. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te+5.60+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Te+5.60+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Te+5.60+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and one Te+5.60+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Te+5.60+ atom. In the fourteenth O2- site, O2- is bonded to three Ca2+ and one Te+5.60+ atom to form distorted corner-sharing OCa3Te tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te+5.60+ atom. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ca2+ and one Te+5.60+ atom. In the seventeenth O2- site, O2- is bonded to three Ca2+ and one Te+5.60+ atom to form a mixture of distorted corner and edge-sharing OCa3Te tetrahedra. In the eighteenth O2- site, O2- is bonded in a linear geometry to one Ca2+ and one N1+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one N1+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and one N1+ atom.