Materials Data on Ba2ScCl7 by Materials Project
Ba2ScCl7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.04–3.77 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.07–3.84 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.02–3.64 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.08–3.63 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sc–Cl bond distances ranging from 2.46–2.54 Å. In the second Sc3+ site, Sc3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sc–Cl bond distances ranging from 2.44–2.55 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Ba2+ and one Sc3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ba2+ and one Sc3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Sc3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ba2+ and one Sc3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Sc3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Ba2+ and one Sc3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Ba2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Sc3+ atom. In the ninth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ba2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ and one Sc3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Sc3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ba2+ and one Sc3+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ba2+ and one Sc3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one Sc3+ atom.