Title: Materials Data on SrHo31Al2Si14N13O59 by Materials Project

Abstract

SrHo31Al2Si14N13O59 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sr is bonded in a 7-coordinate geometry to one N and six O atoms. The Sr–N bond length is 2.71 Å. There are a spread of Sr–O bond distances ranging from 2.37–2.74 Å. There are thirty-one inequivalent Ho sites. In the first Ho site, Ho is bonded in a 7-coordinate geometry to two N and five O atoms. There are one shorter (2.28 Å) and one longer (2.50 Å) Ho–N bond lengths. There are a spread of Ho–O bond distances ranging from 2.18–2.74 Å. In the second Ho site, Ho is bonded in a 8-coordinate geometry to two N and six O atoms. There are one shorter (2.34 Å) and one longer (2.57 Å) Ho–N bond lengths. There are a spread of Ho–O bond distances ranging from 2.19–3.08 Å. In the third Ho site, Ho is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ho–O bond distances ranging from 2.26–2.73 Å. In the fourth Ho site, Ho is bonded in a 7-coordinate geometry to one N and six O atoms. The Ho–N bond length is 2.35 Å. There are a spread ofmore » Ho–O bond distances ranging from 2.24–2.74 Å. In the fifth Ho site, Ho is bonded in a 8-coordinate geometry to two N and five O atoms. There are one shorter (2.32 Å) and one longer (2.67 Å) Ho–N bond lengths. There are a spread of Ho–O bond distances ranging from 2.24–2.63 Å. In the sixth Ho site, Ho is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ho–O bond distances ranging from 2.26–2.77 Å. In the seventh Ho site, Ho is bonded to six O atoms to form HoO6 octahedra that share corners with five SiNO3 tetrahedra and edges with two equivalent HoN2O5 hexagonal pyramids. There are a spread of Ho–O bond distances ranging from 2.19–2.37 Å. In the eighth Ho site, Ho is bonded to six O atoms to form HoO6 octahedra that share corners with five SiNO3 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.19–2.49 Å. In the ninth Ho site, Ho is bonded to two N and five O atoms to form distorted HoN2O5 hexagonal pyramids that share corners with three SiNO3 tetrahedra, edges with two equivalent HoNO5 octahedra, and edges with two SiNO3 tetrahedra. There are one shorter (2.30 Å) and one longer (2.52 Å) Ho–N bond lengths. There are a spread of Ho–O bond distances ranging from 2.18–2.61 Å. In the tenth Ho site, Ho is bonded in a 8-coordinate geometry to one N and seven O atoms. The Ho–N bond length is 2.39 Å. There are a spread of Ho–O bond distances ranging from 2.23–2.86 Å. In the eleventh Ho site, Ho is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ho–O bond distances ranging from 2.23–2.77 Å. In the twelfth Ho site, Ho is bonded to six O atoms to form HoO6 octahedra that share a cornercorner with one AlNO3 tetrahedra, corners with four SiNO3 tetrahedra, and edges with two equivalent HoN2O5 hexagonal pyramids. There are a spread of Ho–O bond distances ranging from 2.17–2.40 Å. In the thirteenth Ho site, Ho is bonded to one N and five O atoms to form distorted HoNO5 octahedra that share corners with five SiNO3 tetrahedra. The Ho–N bond length is 2.29 Å. There are a spread of Ho–O bond distances ranging from 2.20–2.48 Å. In the fourteenth Ho site, Ho is bonded in a 7-coordinate geometry to one N and six O atoms. The Ho–N bond length is 2.28 Å. There are a spread of Ho–O bond distances ranging from 2.23–2.67 Å. In the fifteenth Ho site, Ho is bonded in a 8-coordinate geometry to two N and six O atoms. There are one shorter (2.42 Å) and one longer (2.58 Å) Ho–N bond lengths. There are a spread of Ho–O bond distances ranging from 2.23–3.00 Å. In the sixteenth Ho site, Ho is bonded in a 8-coordinate geometry to one N and seven O atoms. The Ho–N bond length is 2.41 Å. There are a spread of Ho–O bond distances ranging from 2.22–2.90 Å. In the seventeenth Ho site, Ho is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ho–O bond distances ranging from 2.23–2.76 Å. In the eighteenth Ho site, Ho is bonded to six O atoms to form distorted HoO6 octahedra that share corners with two AlNO3 tetrahedra and corners with three SiNO3 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.20–2.45 Å. In the nineteenth Ho site, Ho is bonded to six O atoms to form distorted HoO6 octahedra that share corners with two AlNO3 tetrahedra and corners with three SiNO3 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.21–2.41 Å. In the twentieth Ho site, Ho is bonded in a 7-coordinate geometry to two N and five O atoms. There are one shorter (2.32 Å) and one longer (2.53 Å) Ho–N bond lengths. There are a spread of Ho–O bond distances ranging from 2.30–2.44 Å. In the twenty-first Ho site, Ho is bonded in a 8-coordinate geometry to one N and seven O atoms. The Ho–N bond length is 2.38 Å. There are a spread of Ho–O bond distances ranging from 2.18–2.98 Å. In the twenty-second Ho site, Ho is bonded to two N and five O atoms to form distorted HoN2O5 hexagonal pyramids that share corners with three SiNO3 tetrahedra, edges with two equivalent HoO6 octahedra, and edges with two SiNO3 tetrahedra. There are one shorter (2.20 Å) and one longer (2.40 Å) Ho–N bond lengths. There are a spread of Ho–O bond distances ranging from 2.29–2.60 Å. In the twenty-third Ho site, Ho is bonded to six O atoms to form HoO6 octahedra that share corners with five SiNO3 tetrahedra and edges with two equivalent HoN2O5 pentagonal bipyramids. There are a spread of Ho–O bond distances ranging from 2.19–2.40 Å. In the twenty-fourth Ho site, Ho is bonded to one N and five O atoms to form HoNO5 octahedra that share a cornercorner with one AlNO3 tetrahedra, corners with four SiNO3 tetrahedra, and edges with two equivalent HoN2O5 hexagonal pyramids. The Ho–N bond length is 2.31 Å. There are a spread of Ho–O bond distances ranging from 2.23–2.37 Å. In the twenty-fifth Ho site, Ho is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ho–O bond distances ranging from 2.25–2.63 Å. In the twenty-sixth Ho site, Ho is bonded in a 8-coordinate geometry to one N and seven O atoms. The Ho–N bond length is 2.43 Å. There are a spread of Ho–O bond distances ranging from 2.22–2.93 Å. In the twenty-seventh Ho site, Ho is bonded to two N and five O atoms to form distorted HoN2O5 hexagonal pyramids that share corners with three SiNO3 tetrahedra, edges with two equivalent HoO6 octahedra, and edges with two SiNO3 tetrahedra. There are one shorter (2.23 Å) and one longer (2.34 Å) Ho–N bond lengths. There are a spread of Ho–O bond distances ranging from 2.30–2.64 Å. In the twenty-eighth Ho site, Ho is bonded in a 7-coordinate geometry to two N and five O atoms. There are one shorter (2.32 Å) and one longer (2.59 Å) Ho–N bond lengths. There are a spread of Ho–O bond distances ranging from 2.29–2.47 Å. In the twenty-ninth Ho site, Ho is bonded in a 8-coordinate geometry to one N and seven O atoms. The Ho–N bond length is 2.32 Å. There are a spread of Ho–O bond distances ranging from 2.25–3.01 Å. In the thirtieth Ho site, Ho is bonded in a 7-coordinate geometry to one N and six O atoms. The Ho–N bond length is 2.28 Å. There are a spread of Ho–O bond distances ranging from 2.23–2.69 Å. In the thirty-first Ho site, Ho is bonded to two N and five O atoms to form distorted HoN2O5 pentagonal bipyramids that share corners with three SiN2O2 tetrahedra, edges with two equivalent HoO6 octahedra, and edges with two SiNO3 tetrahedra. There are one shorter (2.25 Å) and one longer (2.38 Å) Ho–N bond lengths. There are a spread of Ho–O bond distances ranging from 2.31–2.59 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to one N and three O atoms to form AlNO3 tetrahedra that share corners with three HoO6 octahedra and a cornercorner with one SiN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 50–60°. The Al–N bond length is 1.80 Å. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. In the second Al site, Al is bonded to one N and three O atoms to form AlNO3 tetrahedra that share corners with three HoO6 octahedra and a cornercorner with one SiNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 49–63°. The Al–N bond length is 1.81 Å. There is two shorter (1.76 Å) and one longer (1.80 Å) Al–O bond length. There are fourteen inequivalent Si sites. In the first Si site, Si is bonded to one N and three O atoms to form SiNO3 tetrahedra that share a cornercorner with one HoN2O5 hexagonal pyramid, corners with two HoO6 octahedra, and a cornercorner with one SiNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 34–50°. The Si–N bond length is 1.68 Å. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. In the second Si site, Si is bonded to one N and three O atoms to form SiNO3 tetrahedra that share corners with three HoO6 octahedra, a cornercorner with one SiN2O2 tetrahedra, and an edgeedge with one HoN2O5 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 38–61°. The Si–N bond length is 1.69 Å. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the third Si site, Si is bonded to one N and three O atoms to form SiNO3 tetrahedra that share a cornercorner with one HoN2O5 hexagonal pyramid, corners with two HoO6 octahedra, and a cornercorner with one SiNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 33–50°. The Si–N bond length is 1.70 Å. There is two shorter (1.66 Å) and one longer (1.67 Å) Si–O bond length. In the fourth Si site, Si is bonded to one N and three O atoms to form SiNO3 tetrahedra that share corners with three HoO6 octahedra, a cornercorner with one SiN3O tetrahedra, and an edgeedge with one HoN2O5 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 39–60°. The Si–N bond length is 1.68 Å. There is two shorter (1.65 Å) and one longer (1.67 Å) Si–O bond length. In the fifth Si site, Si is bonded to one N and three O atoms to form SiNO3 tetrahedra that share a cornercorner with one HoN2O5 hexagonal pyramid, corners with two HoO6 octahedra, and a cornercorner with one AlNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 31–51°. The Si–N bond length is 1.68 Å. There is one shorter (1.65 Å) and two longer (1.67 Å) Si–O bond length. In the sixth Si site, Si is bonded to one N and three O atoms to form SiNO3 tetrahedra that share corners with two HoO6 octahedra, a cornercorner with one HoN2O5 pentagonal bipyramid, a cornercorner with one SiNO3 tetrahedra, and an edgeedge with one HoN2O5 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 37–48°. The Si–N bond length is 1.69 Å. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the seventh Si site, Si is bonded to one N and three O atoms to form SiNO3 tetrahedra that share a cornercorner with one HoN2O5 hexagonal pyramid, corners with three HoO6 octahedra, a cornercorner with one SiN2O2 tetrahedra, and an edgeedge with one HoN2O5 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 42–62°. The Si–N bond length is 1.69 Å. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the eighth Si site, Si is bonded to one N and three O atoms to form SiNO3 tetrahedra that share a cornercorner with one HoN2O5 hexagonal pyramid, corners with three HoO6 octahedra, and a cornercorner with one SiNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 44–64°. The Si–N bond length is 1.68 Å. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. In the ninth Si site, Si is bonded to two N and two O atoms to form SiN2O2 tetrahedra that share corners with two HoO6 octahedra, a cornercorner with one HoN2O5 pentagonal bipyramid, a cornercorner with one SiNO3 tetrahedra, and an edgeedge with one HoN2O5 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 34–41°. There is one shorter (1.68 Å) and one longer (1.73 Å) Si–N bond length« less

Authors:

The Materials Project

Publication Date:

Fri Jan 11 00:00:00 EST 2019

Other Number(s):

mp-1173188

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; SrHo31Al2Si14N13O59; Al-Ho-N-O-Si-Sr

OSTI Identifier:

1682155

DOI:

https://doi.org/10.17188/1682155