Materials Data on CsGa5(HgSe3)4 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1674158· OSTI ID:1674158

CsGa5(HgSe3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve Se2- atoms to form CsSe12 cuboctahedra that share corners with six HgSe4 tetrahedra, corners with six GaSe4 tetrahedra, edges with five HgSe4 tetrahedra, and edges with seven GaSe4 tetrahedra. There are a spread of Cs–Se bond distances ranging from 3.80–4.19 Å. There are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with two equivalent CsSe12 cuboctahedra, corners with three HgSe4 tetrahedra, corners with five GaSe4 tetrahedra, and an edgeedge with one CsSe12 cuboctahedra. There are a spread of Hg–Se bond distances ranging from 2.68–2.77 Å. In the second Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with two equivalent CsSe12 cuboctahedra, corners with three HgSe4 tetrahedra, corners with five GaSe4 tetrahedra, and an edgeedge with one CsSe12 cuboctahedra. There are a spread of Hg–Se bond distances ranging from 2.70–2.72 Å. In the third Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with two equivalent CsSe12 cuboctahedra, corners with three HgSe4 tetrahedra, corners with five GaSe4 tetrahedra, and an edgeedge with one CsSe12 cuboctahedra. There are a spread of Hg–Se bond distances ranging from 2.68–2.72 Å. In the fourth Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with three HgSe4 tetrahedra, corners with five GaSe4 tetrahedra, and edges with two equivalent CsSe12 cuboctahedra. There are a spread of Hg–Se bond distances ranging from 2.65–2.80 Å. There are five inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent CsSe12 cuboctahedra, corners with four HgSe4 tetrahedra, corners with four GaSe4 tetrahedra, and an edgeedge with one CsSe12 cuboctahedra. There are a spread of Ga–Se bond distances ranging from 2.41–2.55 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent CsSe12 cuboctahedra, corners with four HgSe4 tetrahedra, corners with four GaSe4 tetrahedra, and an edgeedge with one CsSe12 cuboctahedra. There are a spread of Ga–Se bond distances ranging from 2.40–2.51 Å. In the third Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent CsSe12 cuboctahedra, corners with four HgSe4 tetrahedra, corners with four GaSe4 tetrahedra, and an edgeedge with one CsSe12 cuboctahedra. There are a spread of Ga–Se bond distances ranging from 2.41–2.54 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with four HgSe4 tetrahedra, corners with four GaSe4 tetrahedra, and edges with two equivalent CsSe12 cuboctahedra. There are a spread of Ga–Se bond distances ranging from 2.39–2.56 Å. In the fifth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with four HgSe4 tetrahedra, corners with four GaSe4 tetrahedra, and edges with two equivalent CsSe12 cuboctahedra. There are a spread of Ga–Se bond distances ranging from 2.43–2.55 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cs1+, one Hg2+, and two Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cs1+, two Hg2+, and one Ga3+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cs1+, two Hg2+, and one Ga3+ atom. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+, one Hg2+, and two Ga3+ atoms. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cs1+ and three Ga3+ atoms. In the sixth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cs1+ and three Ga3+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cs1+, two Hg2+, and one Ga3+ atom. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cs1+, one Hg2+, and two Ga3+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cs1+, one Hg2+, and two Ga3+ atoms. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cs1+, two Hg2+, and one Ga3+ atom. In the eleventh Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cs1+, two Hg2+, and one Ga3+ atom. In the twelfth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cs1+, two Hg2+, and one Ga3+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1674158
• Report Number(s): mp-1225982
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cs-Ga-Hg-Se
CsGa5(HgSe3)4
crystal structure