Materials Data on Ca3(CdGa2)2 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1691121· OSTI ID:1691121

Ca3(CdGa2)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 four Cd and eight Ga atoms. There are a spread of Ca–Cd bond distances ranging from 3.29–3.48 Å. There are a spread of Ca–Ga bond distances ranging from 3.16–3.46 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to three Cd and nine Ga atoms. There are one shorter (3.32 Å) and two longer (3.45 Å) Ca–Cd bond lengths. There are a spread of Ca–Ga bond distances ranging from 3.16–3.46 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to five Cd and seven Ga atoms. There are a spread of Ca–Cd bond distances ranging from 3.29–3.47 Å. There are a spread of Ca–Ga bond distances ranging from 3.11–3.52 Å. In the fourth Ca site, Ca is bonded in a 12-coordinate geometry to six Cd and six Ga atoms. There are a spread of Ca–Cd bond distances ranging from 3.23–3.48 Å. There are a spread of Ca–Ga bond distances ranging from 3.17–3.53 Å. In the fifth Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Cd and nine Ga atoms. There are one shorter (3.21 Å) and two longer (3.26 Å) Ca–Cd bond lengths. There are a spread of Ca–Ga bond distances ranging from 3.17–3.53 Å. In the sixth Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Cd and nine Ga atoms. There are one shorter (3.21 Å) and two longer (3.26 Å) Ca–Cd bond lengths. There are a spread of Ca–Ga bond distances ranging from 3.16–3.52 Å. There are four inequivalent Cd sites. In the first Cd site, Cd is bonded in a 10-coordinate geometry to six Ca, two equivalent Cd, and two Ga atoms. Both Cd–Cd bond lengths are 2.93 Å. There are one shorter (2.75 Å) and one longer (2.90 Å) Cd–Ga bond lengths. In the second Cd site, Cd is bonded in a 10-coordinate geometry to six Ca and four Ga atoms. There are a spread of Cd–Ga bond distances ranging from 2.77–2.95 Å. In the third Cd site, Cd is bonded in a 10-coordinate geometry to six Ca and four Ga atoms. There are a spread of Cd–Ga bond distances ranging from 2.79–2.92 Å. In the fourth Cd site, Cd is bonded in a 10-coordinate geometry to six Ca, two equivalent Cd, and two Ga atoms. There are one shorter (2.75 Å) and one longer (2.86 Å) Cd–Ga bond lengths. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Ca, two equivalent Cd, and two Ga atoms. There are one shorter (2.69 Å) and one longer (2.79 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Ca, two equivalent Cd, and two Ga atoms. There are one shorter (2.66 Å) and one longer (2.79 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Ca, one Cd, and three Ga atoms. Both Ga–Ga bond lengths are 2.76 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to six Ca, one Cd, and three Ga atoms. Both Ga–Ga bond lengths are 2.77 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to six Ca, two Cd, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.73 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to six Ca, one Cd, and three Ga atoms. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to six Ca, one Cd, and three Ga atoms. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to six Ca, two Cd, and two 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: 1691121
• Report Number(s): mp-1227871
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Cd-Ga
Ca3(CdGa2)2
crystal structure