DOI: 10.17188/1743322
title: Materials Data on SrHo31Al2Si14N13O59 by Materials Project

description: SrHo31Al2Si14N13O59 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sr is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Sr–O bond distances ranging from 2.32–2.71 Å. There are thirty-one inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to one N and five O atoms. The Ho–N bond length is 2.27 Å. There are a spread of Ho–O bond distances ranging from 2.12–2.65 Å. In the second Ho site, Ho is bonded in a 7-coordinate geometry to one N and six O atoms. The Ho–N bond length is 2.63 Å. There are a spread of Ho–O bond distances ranging from 2.18–2.46 Å. In the third Ho site, Ho is bonded in a 8-coordinate geometry to one N and seven O atoms. The Ho–N bond length is 2.63 Å. There are a spread of Ho–O bond distances ranging from 2.21–3.07 Å. In the fourth Ho site, Ho is bonded in a 6-coordinate geometry to one N and five O atoms. The Ho–N bond length is 2.81 Å. There are a spread of Ho–O bond distances ranging from 2.21–2.46 Å. In the fifth Ho site, Ho is bonded in a 7-coordinate geometry to one N and five O atoms. The Ho–N bond length is 2.25 Å. There are a spread of Ho–O bond distances ranging from 2.18–2.61 Å. In the sixth Ho site, Ho is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ho–O bond distances ranging from 2.14–2.47 Å. In the seventh Ho site, Ho is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ho–O bond distances ranging from 2.16–2.60 Å. In the eighth Ho site, Ho is bonded in a 7-coordinate geometry to one N and six O atoms. The Ho–N bond length is 2.65 Å. There are a spread of Ho–O bond distances ranging from 2.19–2.54 Å. In the ninth Ho site, Ho is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ho–O bond distances ranging from 2.22–2.65 Å. In the tenth Ho site, Ho is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ho–O bond distances ranging from 2.13–2.28 Å. In the eleventh Ho site, Ho is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ho–O bond distances ranging from 2.23–2.60 Å. In the twelfth Ho site, Ho is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ho–O bond distances ranging from 2.19–2.51 Å. In the thirteenth Ho site, Ho is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ho–O bond distances ranging from 2.18–2.44 Å. In the fourteenth Ho site, Ho is bonded in a 8-coordinate geometry to one N and seven O atoms. The Ho–N bond length is 2.64 Å. There are a spread of Ho–O bond distances ranging from 2.21–2.82 Å. In the fifteenth Ho site, Ho is bonded in a 5-coordinate geometry to one N and four O atoms. The Ho–N bond length is 2.43 Å. There are a spread of Ho–O bond distances ranging from 2.19–2.31 Å. In the sixteenth Ho site, Ho is bonded in a 6-coordinate geometry to two N and four O atoms. There are one shorter (2.17 Å) and one longer (2.39 Å) Ho–N bond lengths. There are a spread of Ho–O bond distances ranging from 2.19–2.71 Å. In the seventeenth Ho site, Ho is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Ho–O bond distances ranging from 2.09–2.35 Å. In the eighteenth Ho site, Ho is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ho–O bond distances ranging from 2.21–2.64 Å. In the nineteenth 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 2.12–2.92 Å. In the twentieth Ho site, Ho is bonded in a 7-coordinate geometry to one N and six O atoms. The Ho–N bond length is 2.27 Å. There are a spread of Ho–O bond distances ranging from 2.17–3.08 Å. In the twenty-first Ho site, Ho is bonded in a 4-coordinate geometry to two N and three O atoms. There are one shorter (2.33 Å) and one longer (2.87 Å) Ho–N bond lengths. There are a spread of Ho–O bond distances ranging from 2.05–2.40 Å. In the twenty-second Ho site, Ho is bonded in a 6-coordinate geometry to three N and three O atoms. There are one shorter (2.40 Å) and two longer (2.41 Å) Ho–N bond lengths. There are two shorter (2.21 Å) and one longer (2.61 Å) Ho–O bond lengths. In the twenty-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 2.21–2.75 Å. In the twenty-fourth 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 2.15–2.79 Å. In the twenty-fifth Ho site, Ho is bonded in a 6-coordinate geometry to one N and five O atoms. The Ho–N bond length is 2.39 Å. There are a spread of Ho–O bond distances ranging from 2.18–2.48 Å. In the twenty-sixth Ho site, Ho is bonded in a 6-coordinate geometry to one N and five O atoms. The Ho–N bond length is 2.33 Å. There are a spread of Ho–O bond distances ranging from 2.18–2.54 Å. In the twenty-seventh Ho site, Ho is bonded in a 7-coordinate geometry to two N and five O atoms. There are one shorter (2.34 Å) and one longer (2.73 Å) Ho–N bond lengths. There are a spread of Ho–O bond distances ranging from 2.18–2.75 Å. In the twenty-eighth Ho site, Ho is bonded to one N and six O atoms to form distorted HoNO6 pentagonal bipyramids that share a cornercorner with one SiNO3 tetrahedra, a cornercorner with one OHo3N tetrahedra, and an edgeedge with one SiNO3 tetrahedra. The Ho–N bond length is 2.40 Å. There are a spread of Ho–O bond distances ranging from 2.20–2.60 Å. In the twenty-ninth Ho site, Ho is bonded in a 7-coordinate geometry to two N and five O atoms. There are one shorter (2.52 Å) and one longer (2.60 Å) Ho–N bond lengths. There are a spread of Ho–O bond distances ranging from 2.29–2.44 Å. In the thirtieth Ho site, Ho is bonded in a 7-coordinate geometry to four N and four O atoms. There are a spread of Ho–N bond distances ranging from 2.20–3.13 Å. There are a spread of Ho–O bond distances ranging from 2.21–2.76 Å. In the thirty-first Ho site, Ho is bonded in a 3-coordinate geometry to one N and three O atoms. The Ho–N bond length is 2.53 Å. There are one shorter (2.08 Å) and two longer (2.13 Å) Ho–O bond lengths. 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 two SiNO3 tetrahedra. The Al–N bond length is 1.84 Å. There are a spread of Al–O bond distances ranging from 1.77–1.85 Å. In the second Al site, Al is bonded in a tetrahedral geometry to one N and three O atoms. The Al–N bond length is 1.89 Å. There is two shorter (1.77 Å) and one longer (1.81 Å) Al–O bond length. There are fourteen inequivalent Si sites. In the first Si site, Si is bonded in a distorted trigonal non-coplanar geometry to one N and two O atoms. The Si–N bond length is 1.71 Å. There is one shorter (1.68 Å) and one longer (1.73 Å) Si–O bond length. In the second Si site, Si is bonded to one N and three O atoms to form SiNO3 tetrahedra that share an edgeedge with one HoNO6 pentagonal bipyramid. The Si–N bond length is 1.73 Å. There is two shorter (1.66 Å) and one longer (1.68 Å) Si–O bond length. In the third Si site, Si is bonded to two N and two O atoms to form corner-sharing SiN2O2 tetrahedra. There is one shorter (1.73 Å) and one longer (1.75 Å) Si–N bond length. There is one shorter (1.64 Å) and one longer (1.69 Å) Si–O bond length. In the fourth Si site, Si is bonded to one N and three O atoms to form edge-sharing SiNO3 tetrahedra. The Si–N bond length is 1.72 Å. There are a spread of Si–O bond distances ranging from 1.64–1.72 Å. In the fifth Si site, Si is bonded in a distorted trigonal non-coplanar geometry to one N and two O atoms. The Si–N bond length is 1.80 Å. There is one shorter (1.69 Å) and one longer (1.73 Å) Si–O bond length. In the sixth Si site, Si is bonded to two N and two O atoms to form corner-sharing SiN2O2 tetrahedra. There is one shorter (1.70 Å) and one longer (1.74 Å) Si–N bond length. There is one shorter (1.65 Å) and one longer (1.68 Å) Si–O bond length. In the seventh Si site, Si is bonded to one N and three O atoms to form corner-sharing SiNO3 tetrahedra. The Si–N bond length is 1.74 Å. There are a spread of Si–O bond distances ranging from 1.62–1.72 Å. In the eighth Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. All Si–O bond lengths are 1.66 Å. In the ninth Si site, Si is bonded in a distorted trigonal planar geometry to two N and one O atom. There is one shorter (1.63 Å) and one longer (1.66 Å) Si–N bond length. The Si–O bond length is 1.63 Å. In the tenth Si site, Si is bonded to one N and three O atoms to form corner-sharing SiNO3 tetrahedra. The Si–N bond length is 1.71 Å. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the eleventh Si site, Si is bonded to two N and two O atoms to form SiN2O2 tetrahedra that share a cornercorner with one AlNO3 tetrahedra and an edgeedge with one SiNO3 tetrahedra. There is one shorter (1.65 Å) and one longer (1.74 Å) Si–N bond length. There is one shorter (1.73 Å) and one longer (1.74 Å) Si–O bond length. In the twelfth Si site, Si is bonded to one N and three O atoms to form SiNO3 tetrahedra that share a cornercorner with one AlNO3 tetrahedra and a cornercorner with one SiNO3 tetrahedra. The Si–N bond length is 1.71 Å. There are a spread of Si–O bond distances ranging from 1.66–1.70 Å. In the thirteenth Si site, Si is bonded to one N and three O atoms to form SiNO3 tetrahedra that share a cornercorner with one HoNO6 pentagonal bipyramid and a cornercorner with one SiN2O2 tetrahedra. The Si–N bond length is 1.72 Å. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the fourteenth Si site, Si is bonded in a trigonal non-coplanar geometry to two N and one O atom. Both Si–N bond lengths are 1.81 Å. The Si–O bond length is 1.70 Å. There are thirteen inequivalent N sites. In the first N site, N is bonded in a 2-coordinate geometry to one Ho and two Si atoms. In the second N site, N is bonded in a distorted T-shaped geometry to one Ho and two Si atoms. In the third N site, N is bonded in a distorted water-like geometry to two Ho, one Al, and one Si atom. In the fourth N site, N is bonded in a 4-coordinate geometry to two Ho and two Si atoms. In the fifth N site, N is bonded in a 4-coordinate geometry to three Ho and one Si atom. In the sixth N site, N is bonded in a 4-coordinate geometry to two Ho, one Si, and one O atom. The N–O bond length is 1.49 Å. In the seventh N site, N is bonded to three Ho and one Si atom to form distorted NHo3Si tetrahedra that share a cornercorner with one NHo3Si tetrahedra, a cornercorner with one OHo3Si trigonal pyramid, and an edgeedge with one OSrHo2Si trigonal pyramid. In the eighth N site, N is bonded to three Ho and one Si atom to form distorted NHo3Si tetrahedra that share a cornercorner with one NHo3Si tetrahedra, a cornercorner with one OHo4 tetrahedra, and a cornercorner with one OHo3Si trigonal pyramid. In the ninth N site, N is bonded in a 4-coordinate geometry to two Ho and two Si atoms. In the tenth N site, N is bonded in a 4-coordinate geometry to two Ho, one Si, and one O atom. The N–O bond length is 1.49 Å. In the eleventh N site, N is bonded in a 5-coordinate geometry to three Ho, one Al, and one Si atom. In the twelfth N site, N is bonded in a 2-coordinate geometry to three Ho, one Si, and one O atom. The N–O bond length is 1.53 Å. In the thirteenth N site, N is bonded in a distorted water-like geometry to one Ho and two Si atoms. There are fifty-nine inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Sr, two Ho, and one Si atom. In the second O site, O is bonded to one Sr, two Ho, and one Si atom to form distorted OSrHo2Si trigonal pyramids that share an edgeedge with one NHo3Si tetrahedra and an edgeedge with one OHo3Si trigonal pyramid. In the third O site, O is bonded to three Ho and one Si atom to form distorted O