Materials Data on Ti20(Ge3Sb)3 by Materials Project

Dataset · Fri May 01 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1653237· OSTI ID:1653237

Ti20(Ge3Sb)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are sixteen inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to four Ge and two Sb atoms. There are a spread of Ti–Ge bond distances ranging from 2.67–2.74 Å. Both Ti–Sb bond lengths are 2.77 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to five Ge and one Sb atom. There are a spread of Ti–Ge bond distances ranging from 2.68–2.76 Å. The Ti–Sb bond length is 2.76 Å. In the third Ti site, Ti is bonded in a 6-coordinate geometry to two equivalent Ti, four Ge, and two Sb atoms. There are one shorter (2.56 Å) and one longer (2.69 Å) Ti–Ti bond lengths. There are a spread of Ti–Ge bond distances ranging from 2.66–2.77 Å. There are one shorter (2.74 Å) and one longer (2.78 Å) Ti–Sb bond lengths. In the fourth Ti site, Ti is bonded in a 6-coordinate geometry to five Ge and one Sb atom. There are a spread of Ti–Ge bond distances ranging from 2.68–2.75 Å. The Ti–Sb bond length is 2.77 Å. In the fifth Ti site, Ti is bonded in a 5-coordinate geometry to four Ge and one Sb atom. There are two shorter (2.63 Å) and two longer (2.86 Å) Ti–Ge bond lengths. The Ti–Sb bond length is 2.86 Å. In the sixth Ti site, Ti is bonded in a 5-coordinate geometry to three Ge and two Sb atoms. There are one shorter (2.58 Å) and two longer (2.86 Å) Ti–Ge bond lengths. There are one shorter (2.72 Å) and one longer (2.83 Å) Ti–Sb bond lengths. In the seventh Ti site, Ti is bonded in a 5-coordinate geometry to three Ge and two Sb atoms. There are one shorter (2.55 Å) and two longer (2.85 Å) Ti–Ge bond lengths. There are one shorter (2.71 Å) and one longer (2.82 Å) Ti–Sb bond lengths. In the eighth Ti site, Ti is bonded in a 5-coordinate geometry to four Ge and one Sb atom. There are a spread of Ti–Ge bond distances ranging from 2.57–2.81 Å. The Ti–Sb bond length is 2.72 Å. In the ninth Ti site, Ti is bonded in a 5-coordinate geometry to three Ge and two Sb atoms. There are one shorter (2.71 Å) and two longer (2.80 Å) Ti–Ge bond lengths. There are one shorter (2.66 Å) and one longer (2.68 Å) Ti–Sb bond lengths. In the tenth Ti site, Ti is bonded in a 5-coordinate geometry to four Ge and one Sb atom. There are a spread of Ti–Ge bond distances ranging from 2.56–2.82 Å. The Ti–Sb bond length is 2.71 Å. In the eleventh Ti site, Ti is bonded in a 5-coordinate geometry to three Ge and two equivalent Sb atoms. There are two shorter (2.62 Å) and one longer (2.84 Å) Ti–Ge bond lengths. Both Ti–Sb bond lengths are 2.85 Å. In the twelfth Ti site, Ti is bonded in a 5-coordinate geometry to three Ge and two equivalent Sb atoms. There are two shorter (2.62 Å) and one longer (2.83 Å) Ti–Ge bond lengths. Both Ti–Sb bond lengths are 2.86 Å. In the thirteenth Ti site, Ti is bonded in a 5-coordinate geometry to three Ge and two equivalent Sb atoms. There are a spread of Ti–Ge bond distances ranging from 2.61–2.81 Å. Both Ti–Sb bond lengths are 2.84 Å. In the fourteenth Ti site, Ti is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.61–2.82 Å. In the fifteenth Ti site, Ti is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.62–2.82 Å. In the sixteenth Ti site, Ti is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.62–2.83 Å. There are nine inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to nine Ti atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Ti atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to nine Ti atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to nine Ti atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to nine Ti atoms. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to nine Ti atoms. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to nine Ti atoms. In the eighth Ge site, Ge is bonded in a 9-coordinate geometry to nine Ti atoms. In the ninth Ge site, Ge is bonded in a 9-coordinate geometry to nine Ti atoms. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to nine Ti atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to nine Ti atoms. In the third Sb site, Sb is bonded in a 9-coordinate geometry to nine Ti 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: 1653237
• Report Number(s): mp-1217254
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ge-Sb-Ti
Ti20(Ge3Sb)3
crystal structure