Materials Data on Ho10Te7S10 by Materials Project

Abstract

Ho10Te7S10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to four Te+1.43- and four S2- atoms. There are a spread of Ho–Te bond distances ranging from 3.23–3.33 Å. There are a spread of Ho–S bond distances ranging from 2.70–2.81 Å. In the second Ho3+ site, Ho3+ is bonded to three Te+1.43- and four S2- atoms to form distorted HoTe3S4 pentagonal bipyramids that share corners with two HoTe2S4 octahedra, a cornercorner with one HoTe3S4 pentagonal bipyramid, corners with four SHo4Te2 trigonal pyramids, edges with two HoTe2S4 octahedra, edges with two HoTe3S4 pentagonal bipyramids, and a faceface with one HoTe3S4 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 10–28°. There are a spread of Ho–Te bond distances ranging from 3.09–3.29 Å. There are a spread of Ho–S bond distances ranging from 2.68–2.76 Å. In the third Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to four Te+1.43- and four S2- atoms. There are a spread of Ho–Te bond distances ranging from 3.26–3.35 Å. There are a spread of Ho–S bond distances ranging from 2.70–2.80 Å. In the fourth Ho3+ site, Ho3+ is bonded to two Te+1.43- and four S2- atoms to form distorted HoTe2S4 octahedra that share a cornercorner with one HoTe2S4 octahedra, corners with two HoTe3S4 pentagonal bipyramids, edges with four HoTe2S4 octahedra, and edges with two HoTe3S4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are one shorter (3.11 Å) and one longer (3.15 Å) Ho–Te bond lengths. There are a spread of Ho–S bond distances ranging from 2.68–2.72 Å. In the fifth Ho3+ site, Ho3+ is bonded to three Te+1.43- and four S2- atoms to form distorted HoTe3S4 pentagonal bipyramids that share corners with two HoTe2S4 octahedra, a cornercorner with one HoTe3S4 pentagonal bipyramid, corners with four SHo4Te2 trigonal pyramids, edges with three HoTe2S4 octahedra, an edgeedge with one HoTe3S4 pentagonal bipyramid, and a faceface with one HoTe3S4 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 11–24°. There are a spread of Ho–Te bond distances ranging from 3.10–3.29 Å. There are one shorter (2.68 Å) and three longer (2.75 Å) Ho–S bond lengths. In the sixth Ho3+ site, Ho3+ is bonded to two Te+1.43- and four S2- atoms to form distorted HoTe2S4 octahedra that share a cornercorner with one HoTe2S4 octahedra, corners with two HoTe3S4 pentagonal bipyramids, edges with four HoTe2S4 octahedra, and edges with three HoTe3S4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. Both Ho–Te bond lengths are 3.13 Å. There are a spread of Ho–S bond distances ranging from 2.68–2.70 Å. In the seventh Ho3+ site, Ho3+ is bonded to two Te+1.43- and four S2- atoms to form distorted HoTe2S4 octahedra that share a cornercorner with one HoTe2S4 octahedra, corners with two HoTe3S4 pentagonal bipyramids, edges with four HoTe2S4 octahedra, and edges with three HoTe3S4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are one shorter (3.10 Å) and one longer (3.13 Å) Ho–Te bond lengths. There are three shorter (2.69 Å) and one longer (2.71 Å) Ho–S bond lengths. In the eighth Ho3+ site, Ho3+ is bonded to three Te+1.43- and four S2- atoms to form distorted HoTe3S4 pentagonal bipyramids that share corners with two HoTe2S4 octahedra, a cornercorner with one HoTe3S4 pentagonal bipyramid, corners with seven SHo4Te2 trigonal pyramids, edges with three HoTe2S4 octahedra, an edgeedge with one HoTe3S4 pentagonal bipyramid, and a faceface with one HoTe3S4 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–25°. There are a spread of Ho–Te bond distances ranging from 3.10–3.30 Å. There are a spread of Ho–S bond distances ranging from 2.68–2.75 Å. In the ninth Ho3+ site, Ho3+ is bonded to two Te+1.43- and four S2- atoms to form distorted HoTe2S4 octahedra that share a cornercorner with one HoTe2S4 octahedra, corners with two HoTe3S4 pentagonal bipyramids, edges with four HoTe2S4 octahedra, and edges with two HoTe3S4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are one shorter (3.11 Å) and one longer (3.16 Å) Ho–Te bond lengths. There are a spread of Ho–S bond distances ranging from 2.68–2.71 Å. In the tenth Ho3+ site, Ho3+ is bonded to three Te+1.43- and four S2- atoms to form distorted HoTe3S4 pentagonal bipyramids that share corners with two HoTe2S4 octahedra, a cornercorner with one HoTe3S4 pentagonal bipyramid, corners with seven SHo4Te2 trigonal pyramids, edges with two HoTe2S4 octahedra, edges with two HoTe3S4 pentagonal bipyramids, and a faceface with one HoTe3S4 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–28°. There are a spread of Ho–Te bond distances ranging from 3.11–3.30 Å. There are a spread of Ho–S bond distances ranging from 2.67–2.75 Å. There are seven inequivalent Te+1.43- sites. In the first Te+1.43- site, Te+1.43- is bonded in a 10-coordinate geometry to four Ho3+, two Te+1.43-, and four S2- atoms. There are one shorter (2.84 Å) and one longer (3.65 Å) Te–Te bond lengths. There are a spread of Te–S bond distances ranging from 3.74–3.82 Å. In the second Te+1.43- site, Te+1.43- is bonded in a 4-coordinate geometry to four Ho3+, one Te+1.43-, and four S2- atoms. The Te–Te bond length is 2.81 Å. There are a spread of Te–S bond distances ranging from 3.75–3.84 Å. In the third Te+1.43- site, Te+1.43- is bonded in a 4-coordinate geometry to four Ho3+ and one Te+1.43- atom. In the fourth Te+1.43- site, Te+1.43- is bonded in a square co-planar geometry to four Ho3+ and one Te+1.43- atom. The Te–Te bond length is 3.89 Å. In the fifth Te+1.43- site, Te+1.43- is bonded in a rectangular see-saw-like geometry to four Ho3+ and one Te+1.43- atom. In the sixth Te+1.43- site, Te+1.43- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the seventh Te+1.43- site, Te+1.43- is bonded in a 10-coordinate geometry to four Ho3+, two Te+1.43-, and four S2- atoms. There are a spread of Te–S bond distances ranging from 3.73–3.86 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ho3+ and two Te+1.43- atoms to form distorted SHo4Te2 trigonal pyramids that share corners with four HoTe3S4 pentagonal bipyramids, corners with three SHo4Te trigonal pyramids, and edges with seven SHo4Te2 trigonal pyramids. In the second S2- site, S2- is bonded to four Ho3+ and two Te+1.43- atoms to form distorted SHo4Te2 trigonal pyramids that share corners with four HoTe3S4 pentagonal bipyramids, corners with four SHo4Te trigonal pyramids, and edges with six SHo4Te2 trigonal pyramids. In the third S2- site, S2- is bonded to four Ho3+ and one Te+1.43- atom to form distorted SHo4Te trigonal pyramids that share corners with two HoTe3S4 pentagonal bipyramids, corners with four SHo4Te2 trigonal pyramids, and edges with five SHo4Te2 trigonal pyramids. In the fourth S2- site, S2- is bonded to four Ho3+ and one Te+1.43- atom to form distorted SHo4Te trigonal pyramids that share corners with two HoTe3S4 pentagonal bipyramids, corners with five SHo4Te2 trigonal pyramids, and edges with five SHo4Te2 trigonal pyramids. In the fifth S2- site, S2- is bonded to four Ho3+ atoms to form distorted SHo4 trigonal pyramids that share corners with three SHo4Te2 trigonal pyramids and edges with four SHo4Te trigonal pyramids. In the sixth S2- site, S2- is bonded to four Ho3+ atoms to form a mixture of distorted edge and corner-sharing SHo4 trigonal pyramids. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ and one Te+1.43- atom. In the eighth S2- site, S2- is bonded to four Ho3+ and one Te+1.43- atom to form distorted SHo4Te trigonal pyramids that share corners with two HoTe3S4 pentagonal bipyramids, corners with four SHo4Te2 trigonal pyramids, and edges with four SHo4Te trigonal pyramids. In the ninth S2- site, S2- is bonded to four Ho3+ and two Te+1.43- atoms to form distorted SHo4Te2 trigonal pyramids that share corners with four HoTe3S4 pentagonal bipyramids, corners with four SHo4Te2 trigonal pyramids, and edges with six SHo4Te2 trigonal pyramids. In the tenth S2- site, S2- is bonded to four Ho3+ and two Te+1.43- atoms to form distorted SHo4Te2 trigonal pyramids that share corners with four HoTe3S4 pentagonal bipyramids, corners with three SHo4Te2 trigonal pyramids, and edges with six SHo4Te2 trigonal pyramids.