Materials Data on Ca(Ga3Te5)2 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1282826· OSTI ID:1282826

Ca(Ga3Te5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Te2- atoms to form distorted CaTe6 octahedra that share corners with two equivalent CaTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Ca–Te bond distances ranging from 3.22–3.37 Å. In the second Ca2+ site, Ca2+ is bonded to six Te2- atoms to form distorted CaTe6 octahedra that share corners with two equivalent CaTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Ca–Te bond distances ranging from 3.22–3.36 Å. There are twelve inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one CaTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one CaTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ga–Te bond distances ranging from 2.64–2.69 Å. In the second Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one CaTe6 octahedra and corners with six GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Ga–Te bond distances ranging from 2.60–2.73 Å. In the third Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with six GaTe4 tetrahedra and an edgeedge with one CaTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.65–2.73 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with four GaTe4 tetrahedra, an edgeedge with one CaTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.63–2.72 Å. In the fifth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one CaTe6 octahedra, corners with four GaTe4 tetrahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ga–Te bond distances ranging from 2.60–2.74 Å. In the sixth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one CaTe6 octahedra, corners with four GaTe4 tetrahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ga–Te bond distances ranging from 2.60–2.74 Å. In the seventh Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one CaTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one CaTe6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Ga–Te bond distances ranging from 2.65–2.71 Å. In the eighth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one CaTe6 octahedra and corners with six GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Ga–Te bond distances ranging from 2.61–2.73 Å. In the ninth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one CaTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one CaTe6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Ga–Te bond distances ranging from 2.65–2.71 Å. In the tenth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with six GaTe4 tetrahedra and an edgeedge with one CaTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.65–2.73 Å. In the eleventh Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with four GaTe4 tetrahedra, an edgeedge with one CaTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.63–2.72 Å. In the twelfth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one CaTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one CaTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ga–Te bond distances ranging from 2.64–2.69 Å. There are twenty inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ga3+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ga3+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Ga3+ atoms. In the sixth Te2- site, Te2- is bonded in an L-shaped geometry to two Ga3+ atoms. In the seventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the ninth Te2- site, Te2- is bonded in an L-shaped geometry to two Ga3+ atoms. In the tenth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ga3+ atoms. In the eleventh Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the twelfth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ga3+ atoms. In the thirteenth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Ga3+ atoms. In the fourteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ga3+ atoms. In the sixteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the seventeenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ga3+ atoms. In the eighteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ga3+ atoms. In the nineteenth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the twentieth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ga3+ atoms.

• 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: 1282826
• Report Number(s): mp-675750
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca(Ga3Te5)2
Ca-Ga-Te
crystal structure