DOI: 10.17188/1710784
title: Materials Data on Na34Cd6Ga92Cu7 by Materials Project

description: Na34Cu7Cd6Ga92 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are twelve inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to one Na, six equivalent Cd, and six Ga atoms. The Na–Na bond length is 3.69 Å. All Na–Cd bond lengths are 3.31 Å. There are three shorter (3.31 Å) and three longer (3.33 Å) Na–Ga bond lengths. In the second Na site, Na is bonded in a 12-coordinate geometry to one Na and twelve Ga atoms. The Na–Na bond length is 3.65 Å. There are a spread of Na–Ga bond distances ranging from 3.21–3.31 Å. In the third Na site, Na is bonded in a 2-coordinate geometry to four Cu, two equivalent Cd, and five Ga atoms. There are a spread of Na–Cu bond distances ranging from 3.13–3.59 Å. Both Na–Cd bond lengths are 3.74 Å. There are a spread of Na–Ga bond distances ranging from 3.22–3.43 Å. In the fourth Na site, Na is bonded in a 1-coordinate geometry to four Cu and seven Ga atoms. There are a spread of Na–Cu bond distances ranging from 3.09–3.56 Å. There are a spread of Na–Ga bond distances ranging from 3.26–3.63 Å. In the fifth Na site, Na is bonded in a 6-coordinate geometry to one Na, two equivalent Cd, and four Ga atoms. The Na–Na bond length is 3.85 Å. Both Na–Cd bond lengths are 3.40 Å. There are a spread of Na–Ga bond distances ranging from 3.14–3.46 Å. In the sixth Na site, Na is bonded in a 6-coordinate geometry to one Na and six Ga atoms. The Na–Na bond length is 3.86 Å. There are a spread of Na–Ga bond distances ranging from 3.15–3.45 Å. In the seventh Na site, Na is bonded in a 12-coordinate geometry to two equivalent Cd and ten Ga atoms. Both Na–Cd bond lengths are 3.18 Å. There are a spread of Na–Ga bond distances ranging from 3.14–3.31 Å. In the eighth Na site, Na is bonded in a 12-coordinate geometry to twelve Ga atoms. There are a spread of Na–Ga bond distances ranging from 3.14–3.28 Å. In the ninth Na site, Na is bonded in a 12-coordinate geometry to twelve Ga atoms. There are a spread of Na–Ga bond distances ranging from 3.03–3.29 Å. In the tenth Na site, Na is bonded in a 12-coordinate geometry to twelve Ga atoms. There are a spread of Na–Ga bond distances ranging from 3.02–3.32 Å. In the eleventh Na site, Na is bonded in a 12-coordinate geometry to four Na, six equivalent Cd, and six Ga atoms. All Na–Cd bond lengths are 3.68 Å. There are three shorter (3.42 Å) and three longer (3.57 Å) Na–Ga bond lengths. In the twelfth Na site, Na is bonded in a 6-coordinate geometry to four Na and fifteen Ga atoms. There are a spread of Na–Ga bond distances ranging from 3.46–3.67 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to three Na, three Cu, and five Ga atoms. There are one shorter (2.51 Å) and two longer (2.66 Å) Cu–Cu bond lengths. There are two shorter (2.63 Å) and three longer (2.68 Å) Cu–Ga bond lengths. In the second Cu site, Cu is bonded in a 11-coordinate geometry to three Na, three Cu, and five Ga atoms. There are one shorter (2.52 Å) and two longer (2.68 Å) Cu–Cu bond lengths. There are two shorter (2.61 Å) and three longer (2.68 Å) Cu–Ga bond lengths. In the third Cu site, Cu is bonded in a distorted cuboctahedral geometry to six Na and six Cu atoms. Cd is bonded in a 11-coordinate geometry to five Na, two equivalent Cd, and four Ga atoms. There are one shorter (2.79 Å) and one longer (3.12 Å) Cd–Cd bond lengths. There are a spread of Cd–Ga bond distances ranging from 2.78–2.95 Å. There are twenty-five inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted q6 geometry to five Na and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–2.80 Å. In the second Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Na, two equivalent Cd, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.60–2.86 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to three Na and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.86 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two Na, two equivalent Cu, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.60–2.98 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to two Na, two equivalent Cu, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.60–2.97 Å. In the sixth Ga site, Ga is bonded in a 1-coordinate geometry to two Na and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.63–2.89 Å. In the seventh Ga site, Ga is bonded in a 1-coordinate geometry to two Na and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.64–2.95 Å. In the eighth Ga site, Ga is bonded in a 9-coordinate geometry to three Na and six Ga atoms. There are one shorter (2.83 Å) and two longer (2.94 Å) Ga–Ga bond lengths. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to three Na and six Ga atoms. Both Ga–Ga bond lengths are 2.94 Å. In the tenth Ga site, Ga is bonded in a distorted q6 geometry to five Na and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.64–2.76 Å. In the eleventh Ga site, Ga is bonded in a distorted q6 geometry to five Na and six Ga atoms. There are two shorter (2.70 Å) and one longer (2.79 Å) Ga–Ga bond lengths. In the twelfth Ga site, Ga is bonded in a distorted q6 geometry to three equivalent Cu and six Ga atoms. In the thirteenth Ga site, Ga is bonded in a distorted q6 geometry to three equivalent Cu and six Ga atoms. In the fourteenth Ga site, Ga is bonded in a 10-coordinate geometry to four Na, one Cu, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.63–2.86 Å. In the fifteenth Ga site, Ga is bonded in a 10-coordinate geometry to four Na, one Cu, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.63–2.88 Å. In the sixteenth Ga site, Ga is bonded in a 9-coordinate geometry to three Na and six Ga atoms. There are one shorter (2.64 Å) and one longer (2.70 Å) Ga–Ga bond lengths. In the seventeenth Ga site, Ga is bonded in a 1-coordinate geometry to three Na and six Ga atoms. In the eighteenth Ga site, Ga is bonded in a 9-coordinate geometry to three Na, one Cd, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.82 Å. In the nineteenth Ga site, Ga is bonded in a 8-coordinate geometry to two Na, one Cd, and five Ga atoms. There are one shorter (2.78 Å) and one longer (2.92 Å) Ga–Ga bond lengths. In the twentieth Ga site, Ga is bonded in a distorted q6 geometry to five Na and six Ga atoms. There are one shorter (2.60 Å) and two longer (2.83 Å) Ga–Ga bond lengths. In the twenty-first Ga site, Ga is bonded in a distorted q6 geometry to five Na, two equivalent Cd, and four Ga atoms. The Ga–Ga bond length is 2.63 Å. In the twenty-second Ga site, Ga is bonded in a 10-coordinate geometry to four Na and six Ga atoms. There are one shorter (2.76 Å) and one longer (2.98 Å) Ga–Ga bond lengths. In the twenty-third Ga site, Ga is bonded in a distorted q6 geometry to five Na and six Ga atoms. Both Ga–Ga bond lengths are 2.72 Å. In the twenty-fourth Ga site, Ga is bonded in a distorted q6 geometry to five Na and six Ga atoms. Both Ga–Ga bond lengths are 2.74 Å. In the twenty-fifth Ga site, Ga is bonded in a distorted q6 geometry to five Na and six Ga atoms.