Materials Data on SrCa2Lu10O18 by Materials Project

Abstract

SrCa2Lu10O18 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.91 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.80 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.90 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 2.43–2.80 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 2.38–2.85 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 2.39–2.79 Å. There are twenty inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Lu–O bond distances ranging from 2.16–2.44 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Lu–O bond distances ranging from 2.15–2.43 Å. In the third Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Lu–O bond distances ranging from 2.20–2.28 Å. In the fourth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Lu–O bond distances ranging from 2.19–2.30 Å. In the fifth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Lu–O bond distances ranging from 2.17–2.30 Å. In the sixth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Lu–O bond distances ranging from 2.20–2.31 Å. In the seventh Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Lu–O bond distances ranging from 2.11–2.45 Å. In the eighth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Lu–O bond distances ranging from 2.15–2.35 Å. In the ninth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Lu–O bond distances ranging from 2.10–2.46 Å. In the tenth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Lu–O bond distances ranging from 2.13–2.36 Å. In the eleventh Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Lu–O bond distances ranging from 2.15–2.34 Å. In the twelfth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing LuO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Lu–O bond distances ranging from 2.13–2.36 Å. In the thirteenth Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.28–2.58 Å. In the fourteenth Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.29–2.56 Å. In the fifteenth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Lu–O bond distances ranging from 2.19–2.29 Å. In the sixteenth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Lu–O bond distances ranging from 2.13–2.41 Å. In the seventeenth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Lu–O bond distances ranging from 2.14–2.41 Å. In the eighteenth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Lu–O bond distances ranging from 2.16–2.31 Å. In the nineteenth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Lu–O bond distances ranging from 2.17–2.29 Å. In the twentieth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Lu–O bond distances ranging from 2.15–2.30 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three Lu3+ atoms to form OCa2Lu3 square pyramids that share corners with four OCa2Lu3 trigonal bipyramids, corners with four OSrLu3 trigonal pyramids, edges with two equivalent OCa2Lu3 square pyramids, edges with four OCa2Lu3 trigonal bipyramids, and an edgeedge with one OSrLu3 trigonal pyramid. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three Lu3+ atoms to form distorted OCa2Lu3 square pyramids that share corners with four OCa2Lu3 trigonal bipyramids, a cornercorner with one OLu4 trigonal pyramid, edges with two equivalent OCa2Lu3 square pyramids, and edges with four OCa2Lu3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three Lu3+ atoms to form distorted OCa2Lu3 square pyramids that share corners with four OCa2Lu3 trigonal bipyramids, corners with three OLu4 trigonal pyramids, edges with two equivalent OCa2Lu3 square pyramids, and edges with four OCa2Lu3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to five Lu3+ atoms to form OLu5 square pyramids that share corners with four OLu5 trigonal bipyramids, corners with two equivalent OSrLu3 trigonal pyramids, edges with two equivalent OLu5 square pyramids, edges with four OCa2Lu3 trigonal bipyramids, and edges with two equivalent OLu4 trigonal pyramids. In the fifth O2- site, O2- is bonded to five Lu3+ atoms to form OLu5 square pyramids that share corners with four OLu5 trigonal bipyramids, corners with two equivalent OSrLu3 trigonal pyramids, edges with two equivalent OLu5 square pyramids, edges with four OCa2Lu3 trigonal bipyramids, and edges with two equivalent OLu4 trigonal pyramids. In the sixth O2- site, O2- is bonded to two equivalent Ca2+ and three Lu3+ atoms to form OCa2Lu3 square pyramids that share corners with four OCa2Lu3 trigonal bipyramids, corners with four OSrLu3 trigonal pyramids, edges with two equivalent OCa2Lu3 square pyramids, edges with four OCa2Lu3 trigonal bipyramids, and an edgeedge with one OSrLu3 trigonal pyramid. In the seventh O2- site, O2- is bonded to two equivalent Ca2+ and three Lu3+ atoms to form distorted OCa2Lu3 trigonal bipyramids that share corners with two equivalent OCa2Lu3 square pyramids, corners with two equivalent OCa2Lu3 trigonal bipyramids, corners with three OLu4 trigonal pyramids, edges with three OCa2Lu3 square pyramids, edges with three OCa2Lu3 trigonal bipyramids, and an edgeedge with one OLu4 trigonal pyramid. In the eighth O2- site, O2- is bonded to two equivalent Ca2+ and three Lu3+ atoms to form distorted OCa2Lu3 trigonal bipyramids that share corners with two equivalent OCa2Lu3 square pyramids, corners with two equivalent OCa2Lu3 trigonal bipyramids, corners with three OLu4 trigonal pyramids, edges with three OCa2Lu3 square pyramids, edges with three OCa2Lu3 trigonal bipyramids, and an edgeedge with one OLu4 trigonal pyramid. In the ninth O2- site, O2- is bonded to two equivalent Ca2+ and three Lu3+ atoms to form distorted OCa2Lu3 trigonal bipyramids that share corners with two equivalent OCa2Lu3 square pyramids, corners with two equivalent OCa2Lu3 trigonal bipyramids, corners with three OSrLu3 trigonal pyramids, edges with three OCa2Lu3 square pyramids, and edges with three OCa2Lu3 trigonal bipyramids. In the tenth O2- site, O2- is bonded to two equivalent Ca2+ and three Lu3+ atoms to form distorted OCa2Lu3 trigonal bipyramids that share corners with two equivalent OCa2Lu3 square pyramids, corners with two equivalent OCa2Lu3 trigonal bipyramids, corners with three OSrLu3 trigonal pyramids, edges with three OCa2Lu3 square pyramids, and edges with three OCa2Lu3 trigonal bipyramids. In the eleventh O2- site, O2- is bonded to five Lu3+ atoms to form distorted OLu5 trigonal bipyramids that share corners with two equivalent OLu5 square pyramids, corners with two equivalent OLu5 trigonal bipyramids, edges with three OLu5 square pyramids, edges with three OLu5 trigonal bipyramids, and edges with two equivalent OLu4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to five Lu3+ atoms to form distorted OLu5 trigonal bipyramids that share corners with two equivalent OLu5 square pyramids, corners with two equivalent OLu5 trigonal bipyramids, a cornercorner with one OSrLu3 trigonal pyramid, edges with three OCa2Lu3 square pyramids, edges with three OLu5 trigonal bipyramids, and edges with two equivalent OLu4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to four Lu3+ atoms to form distorted OLu4 trigonal pyramids that share a cornercorner with one OCa2Lu3 square pyramid, corners with four OCa2Lu3 trigonal bipyramids, corners with two equivalent OLu4 trigonal pyramids, edges with two equivalent OLu5 square pyramids, and edges with three OCa2Lu3 trigonal bipyramids. In the fourteenth O2- site, O2- is bonded to four Lu3+ atoms to form distorted OLu4 trigonal pyramids that share a cornercorner with one OCa2Lu3 square pyramid, corners with four OCa2Lu3 trigonal bipyramids, corners with two equivalent OLu4 trigonal pyramids, edges with two equivalent OLu5 square pyramids, and edges with three OCa2Lu3 trigonal bipyramids. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Lu3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Lu3+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Lu3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Lu3+ atoms. In the nineteenth O2- site, O2- is bonded to one Sr2+ and three Lu3+ atoms to form distorted OSrLu3 trigonal pyramids that share corners with two equivalent OLu5 square pyramids, corners with five OCa2Lu3 trigonal bipyramids, corners with five OSrLu3 trigonal pyramids, an edgeedge with one OCa2Lu3 trigonal bipyramid, and an edgeedge with one OSrLu3 trigonal pyramid. In the twentieth O2- site, O2- is bonded to one Sr2+ and three Lu3+ atoms to form distorte