Materials Data on Ca8In3 by Materials Project

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

DOI:https://doi.org/10.17188/1747437· OSTI ID:1747437

Ca8In3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ca sites. In the first Ca site, Ca is bonded in a 3-coordinate geometry to three In atoms. There are a spread of Ca–In bond distances ranging from 3.37–3.71 Å. In the second Ca site, Ca is bonded in a 4-coordinate geometry to four In atoms. There are a spread of Ca–In bond distances ranging from 3.28–3.59 Å. In the third Ca site, Ca is bonded in a 4-coordinate geometry to four In atoms. There are a spread of Ca–In bond distances ranging from 3.25–3.63 Å. In the fourth Ca site, Ca is bonded in a 4-coordinate geometry to four In atoms. There are a spread of Ca–In bond distances ranging from 3.32–3.58 Å. In the fifth Ca site, Ca is bonded in a 2-coordinate geometry to four In atoms. There are a spread of Ca–In bond distances ranging from 3.25–3.70 Å. In the sixth Ca site, Ca is bonded in a 3-coordinate geometry to three In atoms. There are a spread of Ca–In bond distances ranging from 3.39–3.72 Å. In the seventh Ca site, Ca is bonded in a 4-coordinate geometry to four In atoms. There are a spread of Ca–In bond distances ranging from 3.18–3.65 Å. In the eighth Ca site, Ca is bonded in a 4-coordinate geometry to four In atoms. There are a spread of Ca–In bond distances ranging from 3.24–3.65 Å. In the ninth Ca site, Ca is bonded in a 4-coordinate geometry to four In atoms. There are a spread of Ca–In bond distances ranging from 3.20–3.63 Å. In the tenth Ca site, Ca is bonded in a distorted trigonal non-coplanar geometry to three In atoms. There are a spread of Ca–In bond distances ranging from 3.29–3.44 Å. In the eleventh Ca site, Ca is bonded in a distorted trigonal non-coplanar geometry to three In atoms. There are a spread of Ca–In bond distances ranging from 3.32–3.40 Å. In the twelfth Ca site, Ca is bonded in a 4-coordinate geometry to four In atoms. There are a spread of Ca–In bond distances ranging from 3.24–3.69 Å. In the thirteenth Ca site, Ca is bonded in a distorted trigonal non-coplanar geometry to three In atoms. There are two shorter (3.30 Å) and one longer (3.48 Å) Ca–In bond lengths. In the fourteenth Ca site, Ca is bonded in a distorted trigonal non-coplanar geometry to three In atoms. There are a spread of Ca–In bond distances ranging from 3.28–3.44 Å. In the fifteenth Ca site, Ca is bonded in a 4-coordinate geometry to four In atoms. There are a spread of Ca–In bond distances ranging from 3.21–3.66 Å. In the sixteenth Ca site, Ca is bonded in a 4-coordinate geometry to four In atoms. There are a spread of Ca–In bond distances ranging from 3.24–3.61 Å. There are six inequivalent In sites. In the first In site, In is bonded in a distorted q6 geometry to ten Ca atoms. In the second In site, In is bonded in a 10-coordinate geometry to ten Ca atoms. In the third In site, In is bonded in a 10-coordinate geometry to ten Ca atoms. In the fourth In site, In is bonded in a 10-coordinate geometry to ten Ca atoms. In the fifth In site, In is bonded in a body-centered cubic geometry to eight Ca atoms. In the sixth In site, In is bonded in a 10-coordinate geometry to ten Ca 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: 1747437
• Report Number(s): mp-1214306
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-In
Ca8In3
crystal structure