DOE OSTI2020
Ba3(Br2Cl)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six Br1- and three Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.26–3.69 Å. There are a spread of Ba–Cl bond distances ranging from 3.12–3.19 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven Br1- and two Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.25–3.75 Å. Both Ba–Cl bond lengths are 3.16 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six Br1- and three Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.26–3.69 Å. There are a spread of Ba–Cl bond distances ranging from 3.13–3.19 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six Br1- and three Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.29–3.69 Å. All Ba–Cl bond lengths are 3.20 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven Br1- and two Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.27–3.74 Å. There are one shorter (3.16 Å) and one longer (3.17 Å) Ba–Cl bond lengths. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six Br1- and three Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.29–3.68 Å. All Ba–Cl bond lengths are 3.20 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six Br1- and three Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.25–3.68 Å. There are two shorter (3.15 Å) and one longer (3.23 Å) Ba–Cl bond lengths. In the eighth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six Br1- and three Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.24–3.68 Å. There are two shorter (3.15 Å) and one longer (3.23 Å) Ba–Cl bond lengths. In the ninth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five Br1- and four Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.41–3.65 Å. There are a spread of Ba–Cl bond distances ranging from 3.15–3.20 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven Br1- and two Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.23–3.62 Å. There are one shorter (3.13 Å) and one longer (3.26 Å) Ba–Cl bond lengths. In the eleventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven Br1- and two Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.23–3.63 Å. There are one shorter (3.13 Å) and one longer (3.26 Å) Ba–Cl bond lengths. In the twelfth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven Br1- and two Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.23–3.61 Å. There are one shorter (3.14 Å) and one longer (3.26 Å) Ba–Cl bond lengths. There are sixteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the fifth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the sixth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the seventh Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the eighth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the ninth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the tenth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the eleventh Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the twelfth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the thirteenth Br1- site, Br1- is bonded to four Ba2+ atoms to form distorted BrBa4 tetrahedra that share corners with four BrBa4 tetrahedra, corners with four ClBa4 tetrahedra, and edges with two ClBa4 tetrahedra. In the fourteenth Br1- site, Br1- is bonded to four Ba2+ atoms to form distorted BrBa4 tetrahedra that share corners with two BrBa4 tetrahedra, corners with six ClBa4 tetrahedra, and edges with two ClBa4 tetrahedra. In the fifteenth Br1- site, Br1- is bonded to four Ba2+ atoms to form distorted BrBa4 tetrahedra that share corners with two BrBa4 tetrahedra, corners with six ClBa4 tetrahedra, and edges with two ClBa4 tetrahedra. In the sixteenth Br1- site, Br1- is bonded to four Ba2+ atoms to form distorted BrBa4 tetrahedra that share corners with two equivalent BrBa4 tetrahedra, corners with six ClBa4 tetrahedra, and edges with two ClBa4 tetrahedra. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share corners with three BrBa4 tetrahedra, corners with five ClBa4 tetrahedra, and edges with two ClBa4 tetrahedra. In the second Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share corners with three BrBa4 tetrahedra, corners with five ClBa4 tetrahedra, and edges with two ClBa4 tetrahedra. In the third Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share corners with two equivalent BrBa4 tetrahedra, corners with six ClBa4 tetrahedra, and edges with two BrBa4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share a cornercorner with one BrBa4 tetrahedra, corners with seven ClBa4 tetrahedra, and edges with two BrBa4 tetrahedra. In the fifth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share a cornercorner with one BrBa4 tetrahedra, corners with seven ClBa4 tetrahedra, and edges with two BrBa4 tetrahedra. In the sixth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share corners with four BrBa4 tetrahedra, corners with four ClBa4 tetrahedra, an edgeedge with one BrBa4 tetrahedra, and an edgeedge with one ClBa4 tetrahedra. In the seventh Cl1- site, Cl1- is bonded to four Ba2+ atoms to form ClBa4 tetrahedra that share corners with four BrBa4 tetrahedra, corners with four ClBa4 tetrahedra, and edges with two ClBa4 tetrahedra. In the eighth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share corners with four BrBa4 tetrahedra, corners with four ClBa4 tetrahedra, an edgeedge with one BrBa4 tetrahedra, and an edgeedge with one ClBa4 tetrahedra.