DOI: 10.17188/1725024
title: Materials Data on Sr3La21Cu10(SO24)2 by Materials Project

description: Sr3La21Cu10(SO24)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.06 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.22 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.38–3.14 Å. There are twenty-one inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.36–2.82 Å. In the second La site, La is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.23–2.82 Å. In the third La site, La is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.34–2.79 Å. In the fourth La site, La is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.29–2.78 Å. In the fifth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.42–2.80 Å. In the sixth La site, La is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.24–2.81 Å. In the seventh La site, La is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.34–2.78 Å. In the eighth La site, La is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.36–2.80 Å. In the ninth La site, La is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.29–2.78 Å. In the tenth La site, La is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.20–2.93 Å. In the eleventh La site, La is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.26–2.84 Å. In the twelfth La site, La is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.32–2.77 Å. In the thirteenth La site, La is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.26–2.79 Å. In the fourteenth La site, La is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.36–2.80 Å. In the fifteenth La site, La is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.37–2.80 Å. In the sixteenth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.23–2.71 Å. In the seventeenth La site, La is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.32–2.81 Å. In the eighteenth La site, La is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.28–2.79 Å. In the nineteenth La site, La is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.35–2.80 Å. In the twentieth La site, La is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.23–2.98 Å. In the twenty-first La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.48–3.17 Å. There are ten inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Cu–O bond distances ranging from 1.95–2.54 Å. In the second Cu site, Cu is bonded to six O atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are four shorter (1.94 Å) and two longer (2.50 Å) Cu–O bond lengths. In the third Cu site, Cu is bonded to six O atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Cu–O bond distances ranging from 1.95–2.54 Å. In the fourth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with four equivalent SO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.46 Å. In the fifth Cu site, Cu is bonded to six O atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Cu–O bond distances ranging from 1.96–2.55 Å. In the sixth Cu site, Cu is bonded to six O atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are four shorter (1.94 Å) and two longer (2.53 Å) Cu–O bond lengths. In the seventh Cu site, Cu is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.65 Å. In the eighth Cu site, Cu is bonded to six O atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Cu–O bond distances ranging from 1.95–2.58 Å. In the ninth Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with four equivalent SO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.62 Å. In the tenth Cu site, Cu is bonded in an octahedral geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.52 Å. There are two inequivalent S sites. In the first S site, S is bonded to five O atoms to form SO5 square pyramids that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of S–O bond distances ranging from 1.66–2.09 Å. In the second S site, S is bonded to five O atoms to form SO5 square pyramids that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of S–O bond distances ranging from 1.64–2.00 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded to one Sr, three La, one Cu, and one S atom to form a mixture of distorted corner, edge, and face-sharing OSrLa3CuS octahedra. The corner-sharing octahedra tilt angles range from 8–9°. In the second O site, O is bonded in a 2-coordinate geometry to four La and one Cu atom. In the third O site, O is bonded in a 2-coordinate geometry to four La atoms. In the fourth O site, O is bonded to four La and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the fifth O site, O is bonded to four La and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the sixth O site, O is bonded to one Sr, three La, one Cu, and one S atom to form a mixture of distorted corner, edge, and face-sharing OSrLa3CuS octahedra. The corner-sharing octahedral tilt angles are 9°. In the seventh O site, O is bonded in a 5-coordinate geometry to four La and one Cu atom. In the eighth O site, O is bonded in a 5-coordinate geometry to four La and one Cu atom. In the ninth O site, O is bonded in a 2-coordinate geometry to four La and one Cu atom. In the tenth O site, O is bonded in a 2-coordinate geometry to four La and one Cu atom. In the eleventh O site, O is bonded to four La and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the twelfth O site, O is bonded to four La and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the thirteenth O site, O is bonded to four La and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the fourteenth O site, O is bonded to four La and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the fifteenth O site, O is bonded in a 6-coordinate geometry to two equivalent Sr, three La, and one Cu atom. In the sixteenth O site, O is bonded in a 5-coordinate geometry to one Sr, three La, and one Cu atom. In the seventeenth O site, O is bonded in a 2-coordinate geometry to four La and one Cu atom. In the eighteenth O site, O is bonded in a 5-coordinate geometry to four La and one Cu atom. In the nineteenth O site, O is bonded in a 6-coordinate geometry to one Sr, three La, one Cu, and one S atom. In the twentieth O site, O is bonded in a 6-coordinate geometry to one Sr, three La, one Cu, and one S atom. In the twenty-first O site, O is bonded to four La and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the twenty-second O site, O is bonded to four La and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the twenty-third O site, O is bonded in a 1-coordinate geometry to two equivalent Sr, three La, and one Cu atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to one Sr, four La, and one S atom. In the twenty-fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Sr and two La atoms. In the twenty-sixth O site, O is bonded in a 5-coordinate geometry to four La and one Cu atom. In the twenty-seventh O site, O is bonded to one Sr, three La, and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the twenty-eighth O site, O is bonded to one Sr, three La, and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the twenty-ninth O site, O is bonded in a 6-coordinate geometry to one Sr, three La, one Cu, and one S atom. In the thirtieth O site, O is bonded in a 6-coordinate geometry to one Sr, three La, one Cu, and one S atom. In the thirty-first O site, O is bonded in a 5-coordinate geometry to four La and one Cu atom. In the thirty-second O site, O is bonded in a 5-coordinate geometry to four La and one Cu atom. In the thirty-third O site, O is bonded in a 2-coordinate geometry to two equivalent Sr, two La, and one Cu atom. In the thirty-fourth O site, O is bonded in a 5-coordinate geometry to four La and one Cu atom. In the thirty-fifth O site, O is bonded to four La and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the thirty-sixth O site, O is bonded to four La and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the thirty-seventh O site, O is bonded to one Sr, three La, and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the thirty-eighth O site, O is bonded to one Sr, three La, and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range fr