Title: Materials Data on Na2Ca29ZrSi16(O7F2)8 by Materials Project

Abstract

Na2Ca29ZrSi16(O7F2)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to five O and three F atoms. There are a spread of Na–O bond distances ranging from 2.53–2.99 Å. There are a spread of Na–F bond distances ranging from 2.35–2.41 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to four O and three F atoms. There are a spread of Na–O bond distances ranging from 2.38–2.68 Å. There are a spread of Na–F bond distances ranging from 2.34–2.64 Å. There are twenty-nine inequivalent Ca sites. In the first Ca site, Ca is bonded to five O and one F atom to form CaO5F octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent CaO6F hexagonal pyramids. There are a spread of Ca–O bond distances ranging from 2.30–2.42 Å. The Ca–F bond length is 2.38 Å. In the second Ca site, Ca is bonded to five O and one F atom to form CaO5F octahedra that share corners with five SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.41more » Å. The Ca–F bond length is 2.35 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to four O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.81 Å. There are a spread of Ca–F bond distances ranging from 2.35–2.43 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to five O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.89 Å. There are a spread of Ca–F bond distances ranging from 2.35–2.39 Å. In the fifth Ca site, Ca is bonded in a 6-coordinate geometry to three O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.40 Å. There are a spread of Ca–F bond distances ranging from 2.34–2.37 Å. In the sixth Ca site, Ca is bonded in a distorted body-centered cubic geometry to five O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.79 Å. There are a spread of Ca–F bond distances ranging from 2.36–2.39 Å. In the seventh Ca site, Ca is bonded to six O and one F atom to form distorted CaO6F hexagonal pyramids that share corners with three SiO4 tetrahedra, edges with two equivalent CaO5F octahedra, and edges with two SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.63 Å. The Ca–F bond length is 2.33 Å. In the eighth Ca site, Ca is bonded to five O and one F atom to form CaO5F octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent CaO6F hexagonal pyramids. There are a spread of Ca–O bond distances ranging from 2.32–2.45 Å. The Ca–F bond length is 2.38 Å. In the ninth Ca site, Ca is bonded to six O and one F atom to form distorted CaO6F hexagonal pyramids that share corners with three SiO4 tetrahedra, edges with two equivalent CaO5F octahedra, and edges with two SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.62 Å. The Ca–F bond length is 2.35 Å. In the tenth Ca site, Ca is bonded to three O and three F atoms to form CaO3F3 octahedra that share a cornercorner with one CaO7F hexagonal bipyramid, a cornercorner with one CaO5F octahedra, a cornercorner with one ZrO5F octahedra, corners with three SiO4 tetrahedra, and edges with two CaO5F octahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Ca–O bond distances ranging from 2.24–2.40 Å. There are a spread of Ca–F bond distances ranging from 2.35–2.47 Å. In the eleventh Ca site, Ca is bonded to six O and one F atom to form distorted CaO6F hexagonal pyramids that share corners with three SiO4 tetrahedra, edges with two equivalent CaO5F octahedra, and edges with two SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.59 Å. The Ca–F bond length is 2.32 Å. In the twelfth Ca site, Ca is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Ca–O bond distances ranging from 2.35–2.72 Å. The Ca–F bond length is 2.29 Å. In the thirteenth Ca site, Ca is bonded in a 7-coordinate geometry to four O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.77 Å. There are a spread of Ca–F bond distances ranging from 2.37–2.43 Å. In the fourteenth Ca site, Ca is bonded in a 8-coordinate geometry to five O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.86 Å. There are a spread of Ca–F bond distances ranging from 2.35–2.39 Å. In the fifteenth Ca site, Ca is bonded in a distorted body-centered cubic geometry to five O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.83 Å. There are one shorter (2.34 Å) and two longer (2.37 Å) Ca–F bond lengths. In the sixteenth Ca site, Ca is bonded in a 6-coordinate geometry to four O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.85 Å. There are a spread of Ca–F bond distances ranging from 2.35–2.40 Å. In the seventeenth Ca site, Ca is bonded to five O and one F atom to form distorted CaO5F octahedra that share corners with five SiO4 tetrahedra and edges with three CaO3F3 octahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.57 Å. The Ca–F bond length is 2.31 Å. In the eighteenth Ca site, Ca is bonded to seven O and one F atom to form distorted CaO7F hexagonal bipyramids that share a cornercorner with one CaO3F3 octahedra, a cornercorner with one SiO4 tetrahedra, edges with two equivalent ZrO5F octahedra, and edges with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ca–O bond distances ranging from 2.31–2.77 Å. The Ca–F bond length is 2.29 Å. In the nineteenth Ca site, Ca is bonded in a 7-coordinate geometry to four O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.76 Å. There are a spread of Ca–F bond distances ranging from 2.30–2.36 Å. In the twentieth Ca site, Ca is bonded in a 7-coordinate geometry to four O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.83 Å. There are a spread of Ca–F bond distances ranging from 2.36–2.42 Å. In the twenty-first Ca site, Ca is bonded to six O and one F atom to form distorted CaO6F hexagonal pyramids that share corners with three SiO4 tetrahedra, edges with two equivalent CaO5F octahedra, and edges with two SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.58 Å. The Ca–F bond length is 2.34 Å. In the twenty-second Ca site, Ca is bonded to five O and one F atom to form CaO5F octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent CaO6F hexagonal pyramids. There are a spread of Ca–O bond distances ranging from 2.30–2.42 Å. The Ca–F bond length is 2.37 Å. In the twenty-third Ca site, Ca is bonded to six O and one F atom to form distorted CaO6F hexagonal pyramids that share corners with three SiO4 tetrahedra, edges with two equivalent CaO5F octahedra, and edges with two SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.60 Å. The Ca–F bond length is 2.33 Å. In the twenty-fourth Ca site, Ca is bonded in a 7-coordinate geometry to four O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.71 Å. There are a spread of Ca–F bond distances ranging from 2.31–2.37 Å. In the twenty-fifth Ca site, Ca is bonded to five O and one F atom to form CaO5F octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent CaO6F hexagonal pyramids. There are a spread of Ca–O bond distances ranging from 2.32–2.44 Å. The Ca–F bond length is 2.36 Å. In the twenty-sixth Ca site, Ca is bonded in a distorted body-centered cubic geometry to five O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.82 Å. There are a spread of Ca–F bond distances ranging from 2.36–2.39 Å. In the twenty-seventh Ca site, Ca is bonded in a 6-coordinate geometry to four O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.86 Å. There are a spread of Ca–F bond distances ranging from 2.33–2.45 Å. In the twenty-eighth Ca site, Ca is bonded to five O and one F atom to form CaO5F octahedra that share corners with five SiO4 tetrahedra and edges with three CaO3F3 octahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.46 Å. The Ca–F bond length is 2.35 Å. In the twenty-ninth Ca site, Ca is bonded to five O and one F atom to form CaO5F octahedra that share a cornercorner with one CaO3F3 octahedra, corners with five SiO4 tetrahedra, and edges with two equivalent CaO6F hexagonal pyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Ca–O bond distances ranging from 2.30–2.41 Å. The Ca–F bond length is 2.39 Å. Zr is bonded to five O and one F atom to form ZrO5F octahedra that share a cornercorner with one CaO3F3 octahedra, corners with five SiO4 tetrahedra, and edges with two equivalent CaO7F hexagonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of Zr–O bond distances ranging from 2.09–2.11 Å. The Zr–F bond length is 2.21 Å. There are sixteen inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6F hexagonal pyramid, corners with three CaO5F octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO6F hexagonal pyramid. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two CaO6F hexagonal pyramids, corners with two CaO5F octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO6F hexagonal pyramid. The corner-sharing octahedra tilt angles range from 33–49°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6F hexagonal pyramid, a cornercorner with one ZrO5F octahedra, corners with two CaO5F octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6F hexagonal pyramid, corners with two CaO5F octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO6F hexagonal pyramid. The corner-sharing octahedra tilt angles range from 35–49°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO5F octahedra, corners with three CaO5F octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO7F hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 32–60°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6F hexagonal pyramid, a cornercorner with one ZrO5F octahedra, corners with three CaO3F3 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO7F hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 28–73°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6F hexagonal pyramid, corners with two CaO5F octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO6F hexagonal pyramid. The corner-sharing octahedra tilt angles range from 32–48°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å.« less

Authors:

The Materials Project

Publication Date:

2019-01-11

Other Number(s):

mp-1173877

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; Na2Ca29ZrSi16(O7F2)8; Ca-F-Na-O-Si-Zr

OSTI Identifier:

1729466

DOI:

https://doi.org/10.17188/1729466