Materials Data on K3Hf2Se11 by Materials Project
K3Hf2Se11 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to seven Se1- atoms. There are a spread of K–Se bond distances ranging from 3.30–4.07 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se1- atoms. There are a spread of K–Se bond distances ranging from 3.22–3.76 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to five Se1- atoms. There are a spread of K–Se bond distances ranging from 3.26–3.84 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se1- atoms. There are a spread of K–Se bond distances ranging from 3.35–4.01 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se1- atoms. There are a spread of K–Se bond distances ranging from 3.29–3.70 Å. In the sixth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se1- atoms. There are a spread of K–Se bond distances ranging from 3.43–3.92 Å. In the seventh K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se1- atoms. There are a spread of K–Se bond distances ranging from 3.18–4.05 Å. In the eighth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se1- atoms. There are a spread of K–Se bond distances ranging from 3.36–4.04 Å. In the ninth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se1- atoms. There are a spread of K–Se bond distances ranging from 3.23–3.49 Å. In the tenth K1+ site, K1+ is bonded in a 3-coordinate geometry to four Se1- atoms. There are a spread of K–Se bond distances ranging from 3.27–3.83 Å. In the eleventh K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se1- atoms. There are a spread of K–Se bond distances ranging from 3.33–3.88 Å. In the twelfth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se1- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.61 Å. In the thirteenth K1+ site, K1+ is bonded in a 7-coordinate geometry to four Se1- atoms. There are a spread of K–Se bond distances ranging from 3.11–3.61 Å. In the fourteenth K1+ site, K1+ is bonded in a 8-coordinate geometry to nine Se1- atoms. There are a spread of K–Se bond distances ranging from 3.45–4.11 Å. In the fifteenth K1+ site, K1+ is bonded in a 4-coordinate geometry to five Se1- atoms. There are a spread of K–Se bond distances ranging from 3.29–3.64 Å. In the sixteenth K1+ site, K1+ is bonded in a 1-coordinate geometry to six Se1- atoms. There are a spread of K–Se bond distances ranging from 3.09–4.03 Å. In the seventeenth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se1- atoms. There are a spread of K–Se bond distances ranging from 3.46–3.95 Å. In the eighteenth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se1- atoms. There are a spread of K–Se bond distances ranging from 3.26–3.94 Å. In the nineteenth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se1- atoms. There are a spread of K–Se bond distances ranging from 3.26–3.74 Å. In the twentieth K1+ site, K1+ is bonded in a 5-coordinate geometry to six Se1- atoms. There are a spread of K–Se bond distances ranging from 3.29–3.74 Å. In the twenty-first K1+ site, K1+ is bonded in a 1-coordinate geometry to nine Se1- atoms. There are a spread of K–Se bond distances ranging from 3.13–4.10 Å. In the twenty-second K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se1- atoms. There are a spread of K–Se bond distances ranging from 3.17–3.99 Å. In the twenty-third K1+ site, K1+ is bonded in a 4-coordinate geometry to five Se1- atoms. There are a spread of K–Se bond distances ranging from 3.24–3.56 Å. In the twenty-fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se1- atoms. There are a spread of K–Se bond distances ranging from 3.24–3.58 Å. There are sixteen inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to five Se1- atoms to form distorted corner-sharing HfSe5 trigonal bipyramids. There are a spread of Hf–Se bond distances ranging from 2.47–2.76 Å. In the second Hf4+ site, Hf4+ is bonded to six Se1- atoms to form distorted edge-sharing HfSe6 octahedra. There are a spread of Hf–Se bond distances ranging from 2.49–2.94 Å. In the third Hf4+ site, Hf4+ is bonded to five Se1- atoms to form HfSe5 trigonal bipyramids that share a cornercorner with one HfSe5 trigonal bipyramid and an edgeedge with one HfSe4 tetrahedra. There are a spread of Hf–Se bond distances ranging from 2.59–2.69 Å. In the fourth Hf4+ site, Hf4+ is bonded in a 5-coordinate geometry to five Se1- atoms. There are a spread of Hf–Se bond distances ranging from 2.44–2.69 Å. In the fifth Hf4+ site, Hf4+ is bonded to four Se1- atoms to form HfSe4 tetrahedra that share a cornercorner with one HfSe4 tetrahedra and an edgeedge with one HfSe5 trigonal bipyramid. There are a spread of Hf–Se bond distances ranging from 2.51–2.56 Å. In the sixth Hf4+ site, Hf4+ is bonded to five Se1- atoms to form distorted edge-sharing HfSe5 square pyramids. There are a spread of Hf–Se bond distances ranging from 2.51–2.84 Å. In the seventh Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six Se1- atoms. There are a spread of Hf–Se bond distances ranging from 2.49–2.80 Å. In the eighth Hf4+ site, Hf4+ is bonded to four Se1- atoms to form HfSe4 tetrahedra that share a cornercorner with one HfSe6 pentagonal pyramid and a cornercorner with one HfSe4 tetrahedra. There are a spread of Hf–Se bond distances ranging from 2.41–2.61 Å. In the ninth Hf4+ site, Hf4+ is bonded to six Se1- atoms to form distorted HfSe6 pentagonal pyramids that share a cornercorner with one HfSe5 trigonal bipyramid and a faceface with one HfSe7 pentagonal bipyramid. There are a spread of Hf–Se bond distances ranging from 2.55–2.79 Å. In the tenth Hf4+ site, Hf4+ is bonded to four Se1- atoms to form distorted edge-sharing HfSe4 trigonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.43–2.65 Å. In the eleventh Hf4+ site, Hf4+ is bonded to seven Se1- atoms to form distorted face-sharing HfSe7 pentagonal bipyramids. There are a spread of Hf–Se bond distances ranging from 2.63–2.91 Å. In the twelfth Hf4+ site, Hf4+ is bonded to five Se1- atoms to form distorted HfSe5 trigonal bipyramids that share a cornercorner with one HfSe6 pentagonal pyramid and a cornercorner with one HfSe5 trigonal bipyramid. There are a spread of Hf–Se bond distances ranging from 2.49–2.79 Å. In the thirteenth Hf4+ site, Hf4+ is bonded to six Se1- atoms to form distorted HfSe6 octahedra that share an edgeedge with one HfSe5 trigonal bipyramid and an edgeedge with one HfSe4 trigonal pyramid. There are a spread of Hf–Se bond distances ranging from 2.62–2.90 Å. In the fourteenth Hf4+ site, Hf4+ is bonded to six Se1- atoms to form distorted HfSe6 pentagonal pyramids that share a cornercorner with one HfSe4 tetrahedra and a cornercorner with one HfSe5 trigonal bipyramid. There are a spread of Hf–Se bond distances ranging from 2.58–2.82 Å. In the fifteenth Hf4+ site, Hf4+ is bonded to five Se1- atoms to form distorted edge-sharing HfSe5 trigonal bipyramids. There are a spread of Hf–Se bond distances ranging from 2.54–2.66 Å. In the sixteenth Hf4+ site, Hf4+ is bonded in a 5-coordinate geometry to five Se1- atoms. There are a spread of Hf–Se bond distances ranging from 2.55–2.80 Å. There are eighty-eight inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 4-coordinate geometry to two K1+ and two Se1- atoms. There are one shorter (2.43 Å) and one longer (2.51 Å) Se–Se bond lengths. In the second Se1- site, Se1- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Hf4+ atom. In the third Se1- site, Se1- is bonded in a trigonal non-coplanar geometry to one K1+ and two Hf4+ atoms. In the fourth Se1- site, Se1- is bonded in a 4-coordinate geometry to one K1+ and three Se1- atoms. There are a spread of Se–Se bond distances ranging from 2.40–3.08 Å. In the fifth Se1- site, Se1- is bonded in a 2-coordinate geometry to one K1+ and two Se1- atoms. There are one shorter (2.39 Å) and one longer (2.48 Å) Se–Se bond lengths. In the sixth Se1- site, Se1- is bonded in a 5-coordinate geometry to three K1+ and two Se1- atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Se–Se bond lengths. In the seventh Se1- site, Se1- is bonded in a distorted single-bond geometry to one Hf4+ and one Se1- atom. The Se–Se bond length is 2.43 Å. In the eighth Se1- site, Se1- is bonded in a distorted single-bond geometry to one Hf4+ and one Se1- atom. The Se–Se bond length is 2.83 Å. In the ninth Se1- site, Se1- is bonded in a distorted single-bond geometry to one K1+, one Hf4+, and one Se1- atom. In the tenth Se1- site, Se1- is bonded in a 1-coordinate geometry to two K1+, one Hf4+, and two Se1- atoms. There are one shorter (2.36 Å) and one longer (2.63 Å) Se–Se bond lengths. In the eleventh Se1- site, Se1- is bonded in a 4-coordinate geometry to two K1+ and two Se1- atoms. There are one shorter (2.35 Å) and one longer (2.42 Å) Se–Se bond lengths. In the twelfth Se1- site, Se1- is bonded in a 5-coordinate geometry to three K1+ and two Se1- atoms. The Se–Se bond length is 2.60 Å. In the thirteenth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Hf4+ atoms. In the fourteenth Se1- site, Se1- is bonded in a 2-coordinate geometry to one K1+ and one Hf4+ atom. In the fifteenth Se1- site, Se1- is bonded in a distorted bent 120 degrees geometry to two Hf4+ and one Se1- atom. The Se–Se bond length is 2.97 Å. In the sixteenth Se1- site, Se1- is bonded in a 2-coordinate geometry to two K1+ and two Se1- atoms. There are one shorter (2.29 Å) and one longer (3.42 Å) Se–Se bond lengths. In the seventeenth Se1- site, Se1- is bonded in a distorted single-bond geometry to one K1+, one Hf4+, and one Se1- atom. The Se–Se bond length is 2.44 Å. In the eighteenth Se1- site, Se1- is bonded in a 2-coordinate geometry to one K1+, one Hf4+, and two Se1- atoms. There are one shorter (2.41 Å) and one longer (2.96 Å) Se–Se bond lengths. In the nineteenth Se1- site, Se1- is bonded in a 1-coordinate geometry to two K1+, one Hf4+, and one Se1- atom. The Se–Se bond length is 3.43 Å. In the twentieth Se1- site, Se1- is bonded in a 1-coordinate geometry to two K1+ and one Hf4+ atom. In the twenty-first Se1- site, Se1- is bonded in a 2-coordinate geometry to one K1+ and two Se1- atoms. Both Se–Se bond lengths are 2.42 Å. In the twenty-second Se1- site, Se1- is bonded in a 1-coordinate geometry to two K1+ and one Hf4+ atom. In the twenty-third Se1- site, Se1- is bonded in a 5-coordinate geometry to two K1+ and three Se1- atoms. There are one shorter (2.38 Å) and one longer (3.12 Å) Se–Se bond lengths. In the twenty-fourth Se1- site, Se1- is bonded in a distorted single-bond geometry to two K1+, one Hf4+, and one Se1- atom. The Se–Se bond length is 2.48 Å. In the twenty-fifth Se1- site, Se1- is bonded in a 3-coordinate geometry to two K1+ and two Hf4+ atoms. In the twenty-sixth Se1- site, Se1- is bonded in a 1-coordinate geometry to two K1+ and two Se1- atoms. There are one shorter (2.42 Å) and one longer (3.46 Å) Se–Se bond lengths. In the twenty-seventh Se1- site, Se1- is bonded in a 1-coordinate geometry to three K1+ and one Hf4+ atom. In the twenty-eighth Se1- site, Se1- is bonded in a 3-coordinate geometry to one K1+ and two Se1- atoms. There are one shorter (2.32 Å) and one longer (2.51 Å) Se–Se bond lengths. In the twenty-ninth Se1- site, Se1- is bonded in a 1-coordinate geometry to one K1+, one Hf4+, and one Se1- atom. The Se–Se bond length is 2.42 Å. In the thirtieth Se1- site, Se1- is bonded in a 1-coordinate geometry to two K1+, one Hf4+, and one Se1- atom. The Se–Se bond length is 2.39 Å. In the thirty-first Se1- site, Se1- is bonded in a 1-coordinate geometry to three K1+, one Hf4+, and one Se1- atom. The Se–Se bond length is 3.05 Å. In the thirty-
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1318238
- Report Number(s):
- mp-1006593
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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