Title: Materials Data on SrCa2Yb10O18 by Materials Project

Abstract

SrCa2Yb10O18 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 nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.16 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.06 Å. There are four inequivalent Ca2+ sites. In the first 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 2.39–2.60 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 2.39–2.60 Å. In the third 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 2.43–2.61 Å. In the fourth 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 2.40–2.59 Å. There are twenty inequivalent Yb3+ sites. In themore » first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.79 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.78 Å. In the third Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.74 Å. In the fourth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.26–2.81 Å. In the fifth Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.26–2.44 Å. In the sixth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.82 Å. In the seventh Yb3+ site, Yb3+ is bonded to six O2- atoms to form edge-sharing YbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.24–2.39 Å. In the eighth Yb3+ site, Yb3+ is bonded to six O2- atoms to form edge-sharing YbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.25–2.40 Å. In the ninth Yb3+ site, Yb3+ is bonded to six O2- atoms to form edge-sharing YbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.25–2.40 Å. In the tenth Yb3+ site, Yb3+ is bonded to six O2- atoms to form edge-sharing YbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.24–2.41 Å. In the eleventh Yb3+ site, Yb3+ is bonded to six O2- atoms to form edge-sharing YbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.24–2.40 Å. In the twelfth Yb3+ site, Yb3+ is bonded to six O2- atoms to form edge-sharing YbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.23–2.42 Å. In the thirteenth Yb3+ site, Yb3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Yb–O bond distances ranging from 2.24–2.39 Å. In the fourteenth Yb3+ site, Yb3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Yb–O bond distances ranging from 2.23–2.41 Å. In the fifteenth Yb3+ site, Yb3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Yb–O bond distances ranging from 2.24–2.40 Å. In the sixteenth Yb3+ site, Yb3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Yb–O bond distances ranging from 2.24–2.39 Å. In the seventeenth Yb3+ site, Yb3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Yb–O bond distances ranging from 2.23–2.43 Å. In the eighteenth Yb3+ site, Yb3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Yb–O bond distances ranging from 2.23–2.42 Å. In the nineteenth Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.38–2.54 Å. In the twentieth Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.38–2.53 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three Yb3+ atoms to form OCaYb3 trigonal pyramids that share a cornercorner with one OCa2Yb3 square pyramid, corners with two equivalent OYb5 trigonal bipyramids, corners with six OCaYb3 trigonal pyramids, edges with two equivalent OCa2Yb3 square pyramids, and edges with three OCa2Yb3 trigonal bipyramids. In the second O2- site, O2- is bonded to one Ca2+ and three Yb3+ atoms to form distorted OCaYb3 trigonal pyramids that share corners with two equivalent OCa2Yb4 octahedra, a cornercorner with one OYb5 square pyramid, corners with two equivalent OYb5 trigonal bipyramids, corners with six OCaYb3 trigonal pyramids, edges with two equivalent OCa2Yb3 square pyramids, and edges with three OCa2Yb3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–50°. In the third O2- site, O2- is bonded to one Ca2+ and three Yb3+ atoms to form distorted OCaYb3 trigonal pyramids that share a cornercorner with one OYb5 square pyramid, corners with two equivalent OCa2Yb3 trigonal bipyramids, corners with six OCaYb3 trigonal pyramids, edges with two equivalent OCa2Yb3 square pyramids, and an edgeedge with one OCa2Yb3 trigonal bipyramid. In the fourth O2- site, O2- is bonded to four Yb3+ atoms to form distorted OYb4 trigonal pyramids that share corners with two equivalent OYb6 octahedra, a cornercorner with one OCa2Yb3 square pyramid, corners with seven OSrYb4 trigonal pyramids, edges with two equivalent OYb5 square pyramids, and edges with two equivalent OYb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–51°. In the fifth O2- site, O2- is bonded to one Ca2+ and three Yb3+ atoms to form distorted OCaYb3 trigonal pyramids that share corners with two equivalent OCa2Yb4 octahedra, a cornercorner with one OCa2Yb3 square pyramid, corners with two equivalent OCa2Yb3 trigonal bipyramids, corners with six OCaYb3 trigonal pyramids, edges with two equivalent OCa2Yb3 square pyramids, and edges with three OCa2Yb3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–50°. In the sixth O2- site, O2- is bonded to four Yb3+ atoms to form distorted OYb4 trigonal pyramids that share corners with two equivalent OYb6 octahedra, a cornercorner with one OCa2Yb3 square pyramid, corners with two equivalent OCa2Yb3 trigonal bipyramids, corners with seven OSrYb4 trigonal pyramids, edges with two equivalent OYb5 square pyramids, and edges with three OCa2Yb3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–51°. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Yb3+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Sr2+ and three Yb3+ atoms to form distorted OSr2Yb3 trigonal bipyramids that share a cornercorner with one OYb6 octahedra, corners with two equivalent OCa2Yb3 square pyramids, corners with four OSr2Yb3 trigonal bipyramids, corners with two equivalent OSrYb4 trigonal pyramids, an edgeedge with one OCa2Yb3 square pyramid, edges with three OSr2Yb3 trigonal bipyramids, and edges with two equivalent OSrYb4 trigonal pyramids. The corner-sharing octahedral tilt angles are 2°. In the ninth O2- site, O2- is bonded to two equivalent Sr2+ and three Yb3+ atoms to form distorted OSr2Yb3 trigonal bipyramids that share a cornercorner with one OCa2Yb4 octahedra, corners with two equivalent OYb5 square pyramids, corners with four OSr2Yb3 trigonal bipyramids, corners with two equivalent OSrYb4 trigonal pyramids, edges with two equivalent OCa2Yb4 octahedra, an edgeedge with one OYb5 square pyramid, edges with three OSr2Yb3 trigonal bipyramids, and edges with two equivalent OSrYb4 trigonal pyramids. The corner-sharing octahedral tilt angles are 3°. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Yb3+ atoms. In the eleventh O2- site, O2- is bonded to two equivalent Sr2+ and three Yb3+ atoms to form distorted OSr2Yb3 trigonal bipyramids that share corners with two equivalent OCa2Yb3 square pyramids, corners with two equivalent OYb5 trigonal bipyramids, edges with two equivalent OYb6 octahedra, an edgeedge with one OCa2Yb3 square pyramid, and edges with two equivalent OSr2Yb3 trigonal bipyramids. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Yb3+ atoms. In the thirteenth O2- site, O2- is bonded to five Yb3+ atoms to form distorted OYb5 trigonal bipyramids that share corners with two equivalent OYb6 octahedra, corners with two equivalent OYb5 square pyramids, corners with four OSrYb4 trigonal pyramids, edges with three OYb5 square pyramids, edges with two equivalent OYb5 trigonal bipyramids, edges with three OCaYb3 trigonal pyramids, and a faceface with one OYb6 octahedra. The corner-sharing octahedral tilt angles are 60°. In the fourteenth O2- site, O2- is bonded to five Yb3+ atoms to form distorted OYb5 trigonal bipyramids that share corners with two equivalent OYb6 octahedra, corners with two equivalent OYb5 square pyramids, corners with two equivalent OSr2Yb3 trigonal bipyramids, corners with four OSrYb4 trigonal pyramids, edges with three OYb5 square pyramids, edges with two equivalent OYb5 trigonal bipyramids, edges with three OCaYb3 trigonal pyramids, and a faceface with one OYb6 octahedra. The corner-sharing octahedral tilt angles are 60°. In the fifteenth O2- site, O2- is bonded to two equivalent Ca2+ and three Yb3+ atoms to form distorted OCa2Yb3 trigonal bipyramids that share corners with two equivalent OCa2Yb4 octahedra, corners with two equivalent OCa2Yb3 square pyramids, corners with two equivalent OCaYb3 trigonal pyramids, edges with three OCa2Yb3 square pyramids, edges with two equivalent OCa2Yb3 trigonal bipyramids, edges with three OCaYb3 trigonal pyramids, and a faceface with one OCa2Yb4 octahedra. The corner-sharing octahedral tilt angles are 58°. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Yb3+ atoms. In the seventeenth O2- site, O2- is bonded to two equivalent Ca2+ and three Yb3+ atoms to form distorted OCa2Yb3 trigonal bipyramids that share corners with two equivalent OCa2Yb3 square pyramids, corners with two equivalent OSr2Yb3 trigonal bipyramids, corners with two equivalent OCaYb3 trigonal pyramids, edges with three OCa2Yb3 square pyramids, edges with two equivalent OCa2Yb3 trigonal bipyramids, and edges with three OCaYb3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two equivalent Ca2+ and three Yb3+ atoms to form distorted OCa2Yb3 trigonal bipyramids that share corners with two equivalent OCa2Yb4 octahedra, corners with two equivalent OCa2Yb3 square pyramids, corners with two equivalent OSr2Yb3 trigonal bipyramids, corners with three OSrYb4 trigonal pyramids, edges with three OYb5 square pyramids, edges with two equivalent OCa2Yb3 trigonal bipyramids, edges with three OCaYb3 trigonal pyramids, and a faceface with one OCa2Yb4 octahedra. The cor« less

Authors:

The Materials Project

Publication Date:

2020-04-30

Other Number(s):

mp-1218847

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; SrCa2Yb10O18; Ca-O-Sr-Yb

OSTI Identifier:

1728304

DOI:

https://doi.org/10.17188/1728304