Title: Materials Data on Ca3YGa3B4O15 by Materials Project

Abstract

Ca3YGa3B4O15 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are nine inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent GaO6 octahedra and edges with two equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ca–O bond distances ranging from 2.21–2.45 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.68 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent GaO6 octahedra and edges with two equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ca–O bond distances ranging from 2.22–2.45 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent GaO6 octahedra and edges with two equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ca–O bond distances ranging from 2.19–2.45 Å. Inmore » the fifth 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 2.42–2.68 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent GaO6 octahedra and edges with two equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ca–O bond distances ranging from 2.21–2.44 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent GaO6 octahedra and edges with two equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ca–O bond distances ranging from 2.20–2.44 Å. In the eighth 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 2.43–2.65 Å. In the ninth 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 2.42–2.64 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two equivalent GaO6 octahedra and edges with two equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Y–O bond distances ranging from 2.17–2.35 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.54 Å. In the third Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.61 Å. There are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one CaO6 octahedra, an edgeedge with one YO6 octahedra, and edges with two GaO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ga–O bond distances ranging from 1.89–2.23 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one CaO6 octahedra, an edgeedge with one CaO6 octahedra, and edges with two GaO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ga–O bond distances ranging from 1.89–2.15 Å. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one CaO6 octahedra, an edgeedge with one CaO6 octahedra, and edges with two GaO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ga–O bond distances ranging from 1.91–2.14 Å. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one YO6 octahedra, an edgeedge with one CaO6 octahedra, and edges with two GaO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ga–O bond distances ranging from 1.91–2.16 Å. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one CaO6 octahedra, an edgeedge with one CaO6 octahedra, and edges with two GaO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ga–O bond distances ranging from 1.90–2.16 Å. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one CaO6 octahedra, an edgeedge with one CaO6 octahedra, and edges with two GaO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ga–O bond distances ranging from 1.91–2.14 Å. There are eleven inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.42 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.42 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Y3+, one Ga3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Y3+, one Ga3+, and one B3+ atom. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Ga3+ atoms to form distorted corner-sharing OCa2Ga2 tetrahedra. In the fourth O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Ga3+ atoms to form distorted corner-sharing OCaYGa2 tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Ga3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Ga3+, and one B3+ atom. In the seventh O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Ga3+ atoms to form distorted corner-sharing OCaYGa2 tetrahedra. In the eighth O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Ga3+ atoms to form distorted corner-sharing OCaYGa2 tetrahedra. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Y3+, one Ga3+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Ga3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Y3+, one Ga3+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Ga3+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded to two Ca2+ and two equivalent Ga3+ atoms to form distorted corner-sharing OCa2Ga2 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Ga3+ atoms to form distorted corner-sharing OCaYGa2 tetrahedra. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Ga3+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two equivalent Ga3+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two equivalent Ga3+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded to one Ca2+, one Y3+, and two Ga3+ atoms to form distorted corner-sharing OCaYGa2 tetrahedra. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Y3+, one Ga3+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Y3+, one Ga3+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, one Ga3+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, one Ga3+, and one B3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Y3+, and one B3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the twenty-seventh O2- site, O2- is bonded to one Ca2+, one Y3+, and two Ga3+ atoms to form distorted corner-sharing OCaYGa2 tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Y3+, two equivalent Ga3+, and one B3+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two equivalent Ga3+, and one B3+ atom. In the thirtieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two equivalent Ga3+, and one B3+ atom. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two equivalent Ga3+, and one B3+ atom. In the thirty-second O2- site, O2- is bonded to one Ca2+, one Y3+, and two Ga3+ atoms to form distorted corner-sharing OCaYGa2 tetrahedra. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, one Ga3+, and one B3+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, one Ga3+, and one B3+ atom. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom.« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-695475

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; Ca3YGa3B4O15; B-Ca-Ga-O-Y

OSTI Identifier:

1284846

DOI:

https://doi.org/10.17188/1284846