DOI: 10.17188/1284247
title: Materials Data on Al2Hg5Se8 by Materials Project

description: Hg5Al2Se8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four Se2- atoms to form distorted HgSe4 tetrahedra that share corners with four AlSe4 tetrahedra and corners with six HgSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.40–3.18 Å. In the second Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with four AlSe4 tetrahedra and corners with five HgSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.53–2.98 Å. In the third Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with four AlSe4 tetrahedra and corners with six HgSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.50–2.95 Å. In the fourth Hg2+ site, Hg2+ is bonded to four Se2- atoms to form distorted HgSe4 tetrahedra that share corners with four AlSe4 tetrahedra and corners with six HgSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.40–3.14 Å. In the fifth Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with four AlSe4 tetrahedra and corners with six HgSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.47–2.96 Å. In the sixth Hg2+ site, Hg2+ is bonded to four Se2- atoms to form distorted HgSe4 tetrahedra that share corners with three AlSe4 tetrahedra and corners with six HgSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.63–3.01 Å. In the seventh Hg2+ site, Hg2+ is bonded to four Se2- atoms to form distorted HgSe4 tetrahedra that share corners with four AlSe4 tetrahedra and corners with eight HgSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.50–2.95 Å. In the eighth Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with four AlSe4 tetrahedra and corners with six HgSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.52–2.95 Å. In the ninth Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with four AlSe4 tetrahedra, corners with five HgSe4 tetrahedra, and a cornercorner with one HgSe4 trigonal pyramid. There are a spread of Hg–Se bond distances ranging from 2.45–2.95 Å. In the tenth Hg2+ site, Hg2+ is bonded to four Se2- atoms to form distorted HgSe4 tetrahedra that share corners with four AlSe4 tetrahedra and corners with six HgSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.63–2.96 Å. In the eleventh Hg2+ site, Hg2+ is bonded to four Se2- atoms to form distorted HgSe4 trigonal pyramids that share corners with two equivalent AlSe4 tetrahedra and corners with eight HgSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.67–3.03 Å. In the twelfth Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with four AlSe4 tetrahedra and corners with eight HgSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.49–2.95 Å. In the thirteenth Hg2+ site, Hg2+ is bonded to four Se2- atoms to form distorted HgSe4 tetrahedra that share corners with four HgSe4 tetrahedra, corners with four AlSe4 tetrahedra, and corners with two equivalent HgSe4 trigonal pyramids. There are a spread of Hg–Se bond distances ranging from 2.61–2.96 Å. In the fourteenth Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with four HgSe4 tetrahedra, corners with four AlSe4 tetrahedra, and a cornercorner with one HgSe4 trigonal pyramid. There are a spread of Hg–Se bond distances ranging from 2.50–2.95 Å. In the fifteenth Hg2+ site, Hg2+ is bonded to four Se2- atoms to form distorted HgSe4 tetrahedra that share corners with three AlSe4 tetrahedra, corners with six HgSe4 tetrahedra, and a cornercorner with one HgSe4 trigonal pyramid. There are a spread of Hg–Se bond distances ranging from 2.64–2.92 Å. In the sixteenth Hg2+ site, Hg2+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Hg–Se bond distances ranging from 2.65–3.02 Å. In the seventeenth Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with four AlSe4 tetrahedra, corners with six HgSe4 tetrahedra, and corners with two equivalent HgSe4 trigonal pyramids. There are a spread of Hg–Se bond distances ranging from 2.37–2.92 Å. In the eighteenth Hg2+ site, Hg2+ is bonded to four Se2- atoms to form distorted HgSe4 tetrahedra that share corners with four HgSe4 tetrahedra and corners with four AlSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.60–2.96 Å. In the nineteenth Hg2+ site, Hg2+ is bonded to four Se2- atoms to form distorted HgSe4 tetrahedra that share corners with two equivalent AlSe4 tetrahedra, corners with six HgSe4 tetrahedra, and a cornercorner with one HgSe4 trigonal pyramid. There are a spread of Hg–Se bond distances ranging from 2.61–2.97 Å. In the twentieth Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with four AlSe4 tetrahedra and corners with six HgSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.38–2.93 Å. There are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Se2- atoms to form distorted AlSe4 tetrahedra that share corners with ten HgSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.25–2.67 Å. In the second Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share a cornercorner with one AlSe4 tetrahedra and corners with nine HgSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.28–2.73 Å. In the third Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with ten HgSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.27–2.68 Å. In the fourth Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with ten HgSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.24–2.62 Å. In the fifth Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with two AlSe4 tetrahedra, corners with six HgSe4 tetrahedra, and corners with two equivalent HgSe4 trigonal pyramids. There are a spread of Al–Se bond distances ranging from 2.18–2.74 Å. In the sixth Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share a cornercorner with one AlSe4 tetrahedra and corners with nine HgSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.23–2.65 Å. In the seventh Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with two AlSe4 tetrahedra and corners with six HgSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.20–2.76 Å. In the eighth Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with two AlSe4 tetrahedra and corners with eight HgSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.26–2.73 Å. There are thirty-two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two Al3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two Hg2+ and one Al3+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Hg2+ and one Al3+ atom. In the fifth Se2- site, Se2- is bonded to three Hg2+ and one Al3+ atom to form distorted corner-sharing SeAlHg3 tetrahedra. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Hg2+ and one Al3+ atom. In the seventh Se2- site, Se2- is bonded to three Hg2+ and one Al3+ atom to form distorted corner-sharing SeAlHg3 tetrahedra. In the eighth Se2- site, Se2- is bonded to three Hg2+ and one Al3+ atom to form distorted corner-sharing SeAlHg3 tetrahedra. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Hg2+ and one Al3+ atom. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Hg2+ and one Al3+ atom. In the eleventh Se2- site, Se2- is bonded to three Hg2+ and one Al3+ atom to form distorted corner-sharing SeAlHg3 tetrahedra. In the twelfth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Al3+ atom. In the thirteenth Se2- site, Se2- is bonded to three Hg2+ and one Al3+ atom to form distorted corner-sharing SeAlHg3 tetrahedra. In the fourteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Hg2+ and one Al3+ atom. In the fifteenth Se2- site, Se2- is bonded to three Hg2+ and one Al3+ atom to form distorted corner-sharing SeAlHg3 tetrahedra. In the sixteenth Se2- site, Se2- is bonded to three Hg2+ and one Al3+ atom to form distorted corner-sharing SeAlHg3 tetrahedra. In the seventeenth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Hg2+ and one Al3+ atom. In the eighteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Hg2+ and one Al3+ atom. In the nineteenth Se2- site, Se2- is bonded to three Hg2+ and one Al3+ atom to form distorted corner-sharing SeAlHg3 tetrahedra. In the twentieth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two Al3+ atoms. In the twenty-first Se2- site, Se2- is bonded to three Hg2+ and one Al3+ atom to form distorted SeAlHg3 tetrahedra that share corners with four SeAlHg3 tetrahedra and corners with two equivalent SeHg4 trigonal pyramids. In the twenty-second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Hg2+ and one Al3+ atom. In the twenty-third Se2- site, Se2- is bonded to three Hg2+ and one Al3+ atom to form distorted SeAlHg3 tetrahedra that share corners with five SeAlHg3 tetrahedra and a cornercorner with one SeHg4 trigonal pyramid. In the twenty-fourth Se2- site, Se2- is bonded to two Hg2+ and two Al3+ atoms to form SeAl2Hg2 tetrahedra that share corners with four SeAlHg3 tetrahedra and corners with two equivalent SeHg4 trigonal pyramids. In the twenty-fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the twenty-sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Hg2+ and one Al3+ atom. In the twenty-seventh Se2- site, Se2- is bonded to four Hg2+ atoms to form distorted corner-sharing SeHg4 trigonal pyramids. In the twenty-eighth Se2- site, Se2- is bonded to three Hg2+ and one Al3+ atom to form corner-sharing SeAlHg3 tetrahedra. In the twenty-ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Hg2+ and one Al3+ atom. In the thirtieth Se2- site, Se2- is bonded to two Hg2+ and two Al3+ atoms to form corner-sharing SeAl2Hg2 tetrahedra. In the thirty-first Se2- site, Se2- is bonded to three Hg2+ and one Al3+ atom to form distorted SeAlHg3 tetrahedra that share corners with five SeAlHg3 tetrahedra and a cornercorner with one SeHg4 trigonal pyramid. In the thirty-second Se2- site, Se2- is bonded to four Hg2+ atoms to form distorted corner-sharing SeHg4 tetrahedra.