Materials Data on Zr3GeAs5 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1730138· OSTI ID:1730138

Zr3GeAs5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Zr+3.67+ sites. In the first Zr+3.67+ site, Zr+3.67+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of Zr–As bond distances ranging from 2.82–2.99 Å. In the second Zr+3.67+ site, Zr+3.67+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are a spread of Zr–As bond distances ranging from 2.82–3.00 Å. In the third Zr+3.67+ site, Zr+3.67+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are a spread of Zr–As bond distances ranging from 2.83–2.99 Å. In the fourth Zr+3.67+ site, Zr+3.67+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of Zr–As bond distances ranging from 2.82–3.00 Å. In the fifth Zr+3.67+ site, Zr+3.67+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are a spread of Zr–As bond distances ranging from 2.82–3.01 Å. In the sixth Zr+3.67+ site, Zr+3.67+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are a spread of Zr–As bond distances ranging from 2.83–3.01 Å. In the seventh Zr+3.67+ site, Zr+3.67+ is bonded in a 9-coordinate geometry to nine As3- atoms. There are a spread of Zr–As bond distances ranging from 2.82–3.03 Å. In the eighth Zr+3.67+ site, Zr+3.67+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of Zr–As bond distances ranging from 2.81–3.03 Å. In the ninth Zr+3.67+ site, Zr+3.67+ is bonded in a 9-coordinate geometry to nine As3- atoms. There are a spread of Zr–As bond distances ranging from 2.82–3.03 Å. In the tenth Zr+3.67+ site, Zr+3.67+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of Zr–As bond distances ranging from 2.79–3.01 Å. In the eleventh Zr+3.67+ site, Zr+3.67+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of Zr–As bond distances ranging from 2.81–3.02 Å. In the twelfth Zr+3.67+ site, Zr+3.67+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of Zr–As bond distances ranging from 2.79–3.01 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a rectangular see-saw-like geometry to four As3- atoms. There are two shorter (2.60 Å) and two longer (2.81 Å) Ge–As bond lengths. In the second Ge4+ site, Ge4+ is bonded in a rectangular see-saw-like geometry to four As3- atoms. There are two shorter (2.59 Å) and two longer (2.82 Å) Ge–As bond lengths. In the third Ge4+ site, Ge4+ is bonded in a rectangular see-saw-like geometry to four As3- atoms. There are two shorter (2.60 Å) and two longer (2.82 Å) Ge–As bond lengths. In the fourth Ge4+ site, Ge4+ is bonded in a rectangular see-saw-like geometry to four As3- atoms. There are two shorter (2.60 Å) and two longer (2.81 Å) Ge–As bond lengths. There are twenty inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to five Zr+3.67+ and two equivalent As3- atoms. Both As–As bond lengths are 2.90 Å. In the second As3- site, As3- is bonded in a 7-coordinate geometry to five Zr+3.67+ atoms. In the third As3- site, As3- is bonded in a 7-coordinate geometry to five Zr+3.67+ and two equivalent As3- atoms. Both As–As bond lengths are 2.90 Å. In the fourth As3- site, As3- is bonded in a 5-coordinate geometry to five Zr+3.67+ atoms. In the fifth As3- site, As3- is bonded in a 7-coordinate geometry to five Zr+3.67+ atoms. In the sixth As3- site, As3- is bonded in a 7-coordinate geometry to five Zr+3.67+ atoms. In the seventh As3- site, As3- is bonded in a 7-coordinate geometry to five Zr+3.67+ and two equivalent Ge4+ atoms. In the eighth As3- site, As3- is bonded in a 7-coordinate geometry to five Zr+3.67+ and two equivalent As3- atoms. Both As–As bond lengths are 2.88 Å. In the ninth As3- site, As3- is bonded in a 7-coordinate geometry to five Zr+3.67+ and two equivalent As3- atoms. Both As–As bond lengths are 2.89 Å. In the tenth As3- site, As3- is bonded in a 7-coordinate geometry to five Zr+3.67+ and two equivalent Ge4+ atoms. In the eleventh As3- site, As3- is bonded in a 7-coordinate geometry to five Zr+3.67+ and two equivalent Ge4+ atoms. In the twelfth As3- site, As3- is bonded in a 7-coordinate geometry to five Zr+3.67+ and two equivalent Ge4+ atoms. In the thirteenth As3- site, As3- is bonded in a 8-coordinate geometry to four Zr+3.67+ and four As3- atoms. Both As–As bond lengths are 2.61 Å. In the fourteenth As3- site, As3- is bonded in a 8-coordinate geometry to four Zr+3.67+ and four As3- atoms. Both As–As bond lengths are 2.61 Å. In the fifteenth As3- site, As3- is bonded in a 6-coordinate geometry to four Zr+3.67+ and two equivalent Ge4+ atoms. In the sixteenth As3- site, As3- is bonded in a 6-coordinate geometry to four Zr+3.67+ and two equivalent Ge4+ atoms. In the seventeenth As3- site, As3- is bonded in a 6-coordinate geometry to four Zr+3.67+ and two equivalent Ge4+ atoms. In the eighteenth As3- site, As3- is bonded in a 8-coordinate geometry to four Zr+3.67+ and four As3- atoms. In the nineteenth As3- site, As3- is bonded in a 6-coordinate geometry to four Zr+3.67+ and two equivalent Ge4+ atoms. In the twentieth As3- site, As3- is bonded in a 8-coordinate geometry to four Zr+3.67+ and four As3- 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: 1730138
• Report Number(s): mp-1215774
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Ge-Zr
Zr3GeAs5
crystal structure