Materials Data on Ca3In2O6 by Materials Project

Abstract

Ca3In2O6 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with two equivalent InO6 octahedra, corners with two equivalent InO5 square pyramids, edges with four CaO6 octahedra, and edges with five InO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Ca–O bond distances ranging from 2.27–2.58 Å. In the second 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 2.38–2.89 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four InO6 octahedra, edges with three InO6 octahedra, and edges with six CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. There are a spread of Ca–O bond distances ranging from 2.28–2.62 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent InO6 octahedra, corners with three CaO6 octahedra, corners with two equivalent InO5 square pyramids, edges with two equivalent InO6 octahedra, and edges with five CaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–57°. There are a spread of Ca–O bond distances ranging from 2.29–2.63 Å. In the fifth 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 2.41–2.73 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent InO6 octahedra, corners with two equivalent InO5 square pyramids, edges with three CaO6 octahedra, and edges with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Ca–O bond distances ranging from 2.30–2.39 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four CaO6 octahedra, edges with four CaO6 octahedra, and edges with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of In–O bond distances ranging from 2.15–2.29 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share corners with four CaO6 octahedra, edges with two equivalent CaO6 octahedra, and edges with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. There are a spread of In–O bond distances ranging from 2.12–2.53 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent CaO6 octahedra, a cornercorner with one InO5 square pyramid, edges with two equivalent InO6 octahedra, and edges with seven CaO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of In–O bond distances ranging from 2.21–2.30 Å. In the fourth In3+ site, In3+ is bonded to five O2- atoms to form distorted InO5 square pyramids that share a cornercorner with one InO6 octahedra, corners with six CaO6 octahedra, and edges with two equivalent InO5 square pyramids. The corner-sharing octahedra tilt angles range from 59–79°. There are a spread of In–O bond distances ranging from 2.13–2.25 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and two equivalent In3+ atoms to form OCa4In2 octahedra that share corners with two equivalent OCa3In2 square pyramids, corners with three OCa3In2 trigonal bipyramids, edges with four OCa4In2 octahedra, edges with three OCa4In square pyramids, edges with two equivalent OCa2In2 tetrahedra, an edgeedge with one OCa4In trigonal bipyramid, and edges with two equivalent OCa3In trigonal pyramids. In the second O2- site, O2- is bonded to four Ca2+ and two equivalent In3+ atoms to form distorted OCa4In2 octahedra that share corners with two equivalent OCa3In3 octahedra, corners with two equivalent OCa4In square pyramids, corners with two equivalent OCa3In2 trigonal bipyramids, edges with three OCa4In2 octahedra, edges with seven OCa3In2 square pyramids, and edges with two equivalent OCa4In trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the third O2- site, O2- is bonded to three Ca2+ and one In3+ atom to form distorted OCa3In trigonal pyramids that share corners with two equivalent OCa3In3 octahedra, corners with four OCa4In square pyramids, corners with four OCa3In2 trigonal bipyramids, corners with two equivalent OCa3In trigonal pyramids, edges with two equivalent OCa4In2 octahedra, and an edgeedge with one OCa4In square pyramid. The corner-sharing octahedra tilt angles range from 1–8°. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and three In3+ atoms to form distorted OCa2In3 square pyramids that share corners with two equivalent OCa3In2 square pyramids, corners with three OCa3In2 trigonal bipyramids, corners with two equivalent OCa3In trigonal pyramids, edges with four OCa4In2 octahedra, edges with three OCa3In2 square pyramids, and an edgeedge with one OCa3In2 trigonal bipyramid. In the fifth O2- site, O2- is bonded to three Ca2+ and two equivalent In3+ atoms to form distorted OCa3In2 trigonal bipyramids that share corners with three OCa4In2 octahedra, corners with four OCa3In2 square pyramids, corners with two equivalent OCa2In2 tetrahedra, corners with two equivalent OCa4In trigonal bipyramids, corners with two equivalent OCa3In trigonal pyramids, edges with two equivalent OCa3In3 octahedra, edges with two OCa3In2 square pyramids, and edges with three OCa3In2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 11–41°. In the sixth O2- site, O2- is bonded to three Ca2+ and three In3+ atoms to form OCa3In3 octahedra that share corners with two equivalent OCa4In2 octahedra, corners with two equivalent OCa2In2 tetrahedra, corners with two equivalent OCa3In trigonal pyramids, edges with five OCa4In2 octahedra, edges with two equivalent OCa2In3 square pyramids, an edgeedge with one OCa2In2 tetrahedra, and edges with four OCa3In2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the seventh O2- site, O2- is bonded to four Ca2+ and one In3+ atom to form distorted OCa4In trigonal bipyramids that share corners with two equivalent OCa4In2 octahedra, corners with three OCa3In2 square pyramids, corners with two equivalent OCa3In2 trigonal bipyramids, corners with two equivalent OCa3In trigonal pyramids, edges with five OCa4In2 octahedra, an edgeedge with one OCa3In2 square pyramid, and edges with three OCa3In2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. In the eighth O2- site, O2- is bonded to two equivalent Ca2+ and two In3+ atoms to form distorted OCa2In2 tetrahedra that share corners with two equivalent OCa3In3 octahedra, corners with five OCa3In2 square pyramids, corners with two equivalent OCa2In2 tetrahedra, corners with two equivalent OCa3In2 trigonal bipyramids, and edges with three OCa3In3 octahedra. The corner-sharing octahedral tilt angles are 13°. In the ninth O2- site, O2- is bonded to three Ca2+ and two equivalent In3+ atoms to form OCa3In2 square pyramids that share corners with three OCa4In square pyramids, corners with two equivalent OCa2In2 tetrahedra, corners with four OCa3In2 trigonal bipyramids, edges with two equivalent OCa4In2 octahedra, edges with two equivalent OCa3In2 square pyramids, and edges with two OCa3In2 trigonal bipyramids. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent In3+ atoms. In the eleventh O2- site, O2- is bonded to four Ca2+ and one In3+ atom to form distorted OCa4In square pyramids that share corners with two equivalent OCa4In2 octahedra, corners with two equivalent OCa3In2 square pyramids, a cornercorner with one OCa2In2 tetrahedra, corners with two equivalent OCa3In trigonal pyramids, edges with three OCa4In2 octahedra, edges with four OCa4In square pyramids, and an edgeedge with one OCa3In trigonal pyramid. The corner-sharing octahedral tilt angles are 7°. In the twelfth O2- site, O2- is bonded to three Ca2+ and two equivalent In3+ atoms to form OCa3In2 square pyramids that share corners with two equivalent OCa4In2 octahedra, corners with three OCa3In2 square pyramids, corners with two equivalent OCa2In2 tetrahedra, edges with three OCa4In2 octahedra, and edges with five OCa4In square pyramids. The corner-sharing octahedral tilt angles are 3°.