DOI: 10.17188/1286495
title: Materials Data on Ba7Cu3H17 by Materials Project

description: Ba7Cu3H17 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are seven inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Ba–H bond distances ranging from 2.67–3.13 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Ba–H bond distances ranging from 2.67–3.13 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Ba–H bond distances ranging from 2.67–3.13 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Ba–H bond distances ranging from 2.60–2.96 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Ba–H bond distances ranging from 2.60–2.96 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Ba–H bond distances ranging from 2.60–2.96 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to five H1- atoms. There are a spread of Ba–H bond distances ranging from 2.50–2.65 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a tetrahedral geometry to four H1- atoms. There is three shorter (1.65 Å) and one longer (1.66 Å) Cu–H bond length. In the second Cu1+ site, Cu1+ is bonded in a tetrahedral geometry to four H1- atoms. There is three shorter (1.65 Å) and one longer (1.66 Å) Cu–H bond length. There are seventeen inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to three Ba2+ and one Cu1+ atom. In the second H1- site, H1- is bonded in a distorted single-bond geometry to three Ba2+ and one Cu1+ atom. In the third H1- site, H1- is bonded in a distorted single-bond geometry to three Ba2+ and one Cu1+ atom. The H–Cu bond length is 1.65 Å. In the fourth H1- site, H1- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Cu1+ atom. In the fifth H1- site, H1- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Cu1+ atom. In the sixth H1- site, H1- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Cu1+ atom. The H–Cu bond length is 1.65 Å. In the seventh H1- site, H1- is bonded in a distorted single-bond geometry to four Ba2+ and one Cu1+ atom. In the eighth H1- site, H1- is bonded in a distorted single-bond geometry to four Ba2+ and one Cu1+ atom. In the ninth H1- site, H1- is bonded in a distorted single-bond geometry to four Ba2+ and one Cu1+ atom. The H–Cu bond length is 1.65 Å. In the tenth H1- site, H1- is bonded to three Ba2+ and one Cu1+ atom to form distorted HBa3Cu trigonal pyramids that share corners with three HBa4 tetrahedra and corners with six HBa3Cu trigonal pyramids. In the eleventh H1- site, H1- is bonded to three Ba2+ and one Cu1+ atom to form distorted HBa3Cu trigonal pyramids that share corners with three HBa4 tetrahedra and corners with six HBa3Cu trigonal pyramids. In the twelfth H1- site, H1- is bonded to three Ba2+ and one Cu1+ atom to form distorted HBa3Cu trigonal pyramids that share corners with three HBa4 tetrahedra and corners with six HBa3Cu trigonal pyramids. The H–Cu bond length is 1.66 Å. In the thirteenth H1- site, H1- is bonded to four Ba2+ atoms to form HBa4 tetrahedra that share corners with eight HBa4 tetrahedra, corners with three HBa3Cu trigonal pyramids, and an edgeedge with one HBa4 tetrahedra. In the fourteenth H1- site, H1- is bonded to four Ba2+ atoms to form HBa4 tetrahedra that share corners with eight HBa4 tetrahedra, corners with three HBa3Cu trigonal pyramids, and an edgeedge with one HBa4 tetrahedra. In the fifteenth H1- site, H1- is bonded to four Ba2+ atoms to form HBa4 tetrahedra that share corners with eight HBa4 tetrahedra, corners with three HBa3Cu trigonal pyramids, and an edgeedge with one HBa4 tetrahedra. In the sixteenth H1- site, H1- is bonded to four Ba2+ atoms to form a mixture of corner and face-sharing HBa4 tetrahedra. In the seventeenth H1- site, H1- is bonded to four Ba2+ atoms to form a mixture of edge, corner, and face-sharing HBa4 tetrahedra.