Materials Data on Ca5(Si2Au3)2 by Materials Project

Abstract

Ca5(Au3Si2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to nine Au+0.33- and three equivalent Si2- atoms. There are a spread of Ca–Au bond distances ranging from 3.05–3.37 Å. There are one shorter (3.13 Å) and two longer (3.45 Å) Ca–Si bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to six Au+0.33- and six Si2- atoms. There are a spread of Ca–Au bond distances ranging from 3.05–3.17 Å. There are a spread of Ca–Si bond distances ranging from 3.12–3.40 Å. In the third Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to eight Au+0.33- and four Si2- atoms. There are a spread of Ca–Au bond distances ranging from 3.02–3.28 Å. There are a spread of Ca–Si bond distances ranging from 3.20–3.46 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to seven Au+0.33- and five Si2- atoms. There are a spread of Ca–Au bond distances ranging from 3.06–3.23 Å. There are a spread of Ca–Si bond distances ranging from 3.11–3.38 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to six Au+0.33- and six Si2- atoms. There are a spread of Ca–Au bond distances ranging from 3.06–3.17 Å. There are a spread of Ca–Si bond distances ranging from 3.13–3.39 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to nine Au+0.33- and three Si2- atoms. There are a spread of Ca–Au bond distances ranging from 3.03–3.60 Å. There are one shorter (3.16 Å) and two longer (3.19 Å) Ca–Si bond lengths. In the seventh Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to six Au+0.33- and six Si2- atoms. There are a spread of Ca–Au bond distances ranging from 3.14–3.37 Å. There are a spread of Ca–Si bond distances ranging from 3.02–3.23 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 11-coordinate geometry to eight Au+0.33- and three Si2- atoms. There are a spread of Ca–Au bond distances ranging from 3.06–3.25 Å. There are two shorter (3.19 Å) and one longer (3.25 Å) Ca–Si bond lengths. In the ninth Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to six Au+0.33- and six Si2- atoms. There are a spread of Ca–Au bond distances ranging from 3.16–3.34 Å. There are a spread of Ca–Si bond distances ranging from 3.05–3.26 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to six Au+0.33- and six Si2- atoms. There are a spread of Ca–Au bond distances ranging from 3.16–3.33 Å. There are a spread of Ca–Si bond distances ranging from 3.03–3.27 Å. There are twelve inequivalent Au+0.33- sites. In the first Au+0.33- site, Au+0.33- is bonded in a 10-coordinate geometry to six Ca2+, three Au+0.33-, and one Si2- atom. There are two shorter (2.81 Å) and one longer (2.86 Å) Au–Au bond lengths. The Au–Si bond length is 2.64 Å. In the second Au+0.33- site, Au+0.33- is bonded in a 10-coordinate geometry to six Ca2+, three Au+0.33-, and one Si2- atom. There are two shorter (2.79 Å) and one longer (2.90 Å) Au–Au bond lengths. The Au–Si bond length is 2.66 Å. In the third Au+0.33- site, Au+0.33- is bonded in a 10-coordinate geometry to six Ca2+, one Au+0.33-, and three Si2- atoms. The Au–Au bond length is 3.16 Å. There are two shorter (2.62 Å) and one longer (2.68 Å) Au–Si bond lengths. In the fourth Au+0.33- site, Au+0.33- is bonded in a 10-coordinate geometry to six Ca2+, one Au+0.33-, and three Si2- atoms. The Au–Au bond length is 3.19 Å. There are two shorter (2.61 Å) and one longer (2.68 Å) Au–Si bond lengths. In the fifth Au+0.33- site, Au+0.33- is bonded in a 10-coordinate geometry to six Ca2+, one Au+0.33-, and three Si2- atoms. The Au–Au bond length is 3.12 Å. There are two shorter (2.61 Å) and one longer (2.65 Å) Au–Si bond lengths. In the sixth Au+0.33- site, Au+0.33- is bonded in a 1-coordinate geometry to five Ca2+, three Au+0.33-, and one Si2- atom. The Au–Au bond length is 3.09 Å. The Au–Si bond length is 2.48 Å. In the seventh Au+0.33- site, Au+0.33- is bonded in a 1-coordinate geometry to six Ca2+, three Au+0.33-, and one Si2- atom. The Au–Au bond length is 3.20 Å. The Au–Si bond length is 2.51 Å. In the eighth Au+0.33- site, Au+0.33- is bonded in a 3-coordinate geometry to six Ca2+, one Au+0.33-, and three Si2- atoms. There are two shorter (2.56 Å) and one longer (2.66 Å) Au–Si bond lengths. In the ninth Au+0.33- site, Au+0.33- is bonded in a 10-coordinate geometry to six Ca2+, one Au+0.33-, and three Si2- atoms. There are two shorter (2.61 Å) and one longer (2.69 Å) Au–Si bond lengths. In the tenth Au+0.33- site, Au+0.33- is bonded in a 10-coordinate geometry to six Ca2+, one Au+0.33-, and three Si2- atoms. There are two shorter (2.61 Å) and one longer (2.67 Å) Au–Si bond lengths. In the eleventh Au+0.33- site, Au+0.33- is bonded in a 10-coordinate geometry to six Ca2+, two Au+0.33-, and two equivalent Si2- atoms. Both Au–Si bond lengths are 2.54 Å. In the twelfth Au+0.33- site, Au+0.33- is bonded in a 2-coordinate geometry to six Ca2+, two Au+0.33-, and two equivalent Si2- atoms. Both Au–Si bond lengths are 2.47 Å. There are eight inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 4-coordinate geometry to six Ca2+ and four Au+0.33- atoms. In the second Si2- site, Si2- is bonded in a 3-coordinate geometry to six Ca2+, three Au+0.33-, and one Si2- atom. The Si–Si bond length is 2.56 Å. In the third Si2- site, Si2- is bonded in a 3-coordinate geometry to six Ca2+, three Au+0.33-, and one Si2- atom. The Si–Si bond length is 2.55 Å. In the fourth Si2- site, Si2- is bonded in a 3-coordinate geometry to six Ca2+, three Au+0.33-, and one Si2- atom. The Si–Si bond length is 2.53 Å. In the fifth Si2- site, Si2- is bonded in a 4-coordinate geometry to six Ca2+ and four Au+0.33- atoms. In the sixth Si2- site, Si2- is bonded in a 3-coordinate geometry to six Ca2+, three Au+0.33-, and one Si2- atom. In the seventh Si2- site, Si2- is bonded in a 3-coordinate geometry to six Ca2+, three Au+0.33-, and one Si2- atom. In the eighth Si2- site, Si2- is bonded in a 3-coordinate geometry to six Ca2+, three Au+0.33-, and one Si2- atom.