Materials Data on Ca3(InGa2)2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1710785· OSTI ID:1710785

Ca3(InGa2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to six In and six Ga atoms. There are three shorter (3.14 Å) and three longer (3.63 Å) Ca–In bond lengths. There are a spread of Ca–Ga bond distances ranging from 3.08–3.44 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent In and nine Ga atoms. There are two shorter (3.17 Å) and one longer (3.18 Å) Ca–In bond lengths. There are a spread of Ca–Ga bond distances ranging from 3.09–3.62 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent In and nine Ga atoms. All Ca–In bond lengths are 3.17 Å. There are a spread of Ca–Ga bond distances ranging from 3.09–3.61 Å. In the fourth Ca site, Ca is bonded in a 12-coordinate geometry to six In and six Ga atoms. There are a spread of Ca–In bond distances ranging from 3.13–3.63 Å. There are three shorter (3.08 Å) and three longer (3.43 Å) Ca–Ga bond lengths. In the fifth Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent In and nine Ga atoms. All Ca–In bond lengths are 3.50 Å. There are a spread of Ca–Ga bond distances ranging from 3.08–3.47 Å. In the sixth Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent In and nine Ga atoms. There are one shorter (3.49 Å) and two longer (3.50 Å) Ca–In bond lengths. There are a spread of Ca–Ga bond distances ranging from 3.08–3.48 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six Ca, three equivalent In, and one Ga atom. There are one shorter (2.82 Å) and two longer (2.83 Å) In–In bond lengths. The In–Ga bond length is 3.08 Å. In the second In site, In is bonded in a 10-coordinate geometry to six Ca and four Ga atoms. There are three shorter (2.80 Å) and one longer (3.16 Å) In–Ga bond lengths. In the third In site, In is bonded in a 10-coordinate geometry to six Ca and four Ga atoms. There are three shorter (2.80 Å) and one longer (3.15 Å) In–Ga bond lengths. In the fourth In site, In is bonded in a 10-coordinate geometry to six Ca, three equivalent In, and one Ga atom. The In–Ga bond length is 3.07 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Ca, three equivalent In, and one Ga atom. The Ga–Ga bond length is 3.00 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Ca, three equivalent In, and one Ga atom. The Ga–Ga bond length is 3.00 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Ca, one In, and three equivalent Ga atoms. There are two shorter (2.77 Å) and one longer (2.78 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to six Ca and four Ga atoms. All Ga–Ga bond lengths are 2.78 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to six Ca and four Ga atoms. All Ga–Ga bond lengths are 2.78 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to six Ca, one In, and three equivalent Ga atoms. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to six Ca, one In, and three equivalent Ga atoms. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to six Ca, one In, and three equivalent Ga 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: 1710785
• Report Number(s): mp-1229014
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Ga-In
Ca3(InGa2)2
crystal structure