Materials Data on Sr7(H6Br)2 by Materials Project
Sr7(H6Br)2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to seven H1- and two equivalent Br1- atoms. There are a spread of Sr–H bond distances ranging from 2.48–2.62 Å. Both Sr–Br bond lengths are 3.25 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to seven H1- and two equivalent Br1- atoms. There are a spread of Sr–H bond distances ranging from 2.41–2.85 Å. Both Sr–Br bond lengths are 3.20 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are three shorter (2.40 Å) and six longer (2.74 Å) Sr–H bond lengths. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded to five Sr2+ atoms to form distorted HSr5 square pyramids that share corners with four BrSr6 pentagonal pyramids, corners with four equivalent HSr5 square pyramids, corners with eight HSr4 tetrahedra, an edgeedge with one BrSr6 pentagonal pyramid, edges with four equivalent HSr5 square pyramids, and edges with seven HSr4 tetrahedra. In the second H1- site, H1- is bonded to four Sr2+ atoms to form HSr4 tetrahedra that share corners with two equivalent BrSr6 pentagonal pyramids, corners with four equivalent HSr5 square pyramids, corners with ten HSr4 tetrahedra, edges with three BrSr6 pentagonal pyramids, an edgeedge with one HSr5 square pyramid, and edges with four HSr4 tetrahedra. In the third H1- site, H1- is bonded to four Sr2+ atoms to form HSr4 tetrahedra that share corners with four BrSr6 pentagonal pyramids, corners with two equivalent HSr5 square pyramids, corners with ten HSr4 tetrahedra, an edgeedge with one BrSr6 pentagonal pyramid, edges with four equivalent HSr5 square pyramids, and edges with three HSr4 tetrahedra. In the fourth H1- site, H1- is bonded to four Sr2+ atoms to form HSr4 tetrahedra that share corners with two equivalent BrSr6 pentagonal pyramids, corners with two equivalent HSr5 square pyramids, corners with twelve HSr4 tetrahedra, edges with three BrSr6 pentagonal pyramids, edges with two equivalent HSr5 square pyramids, and edges with three HSr4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to six equivalent Sr2+ atoms to form distorted BrSr6 pentagonal pyramids that share corners with six equivalent HSr5 square pyramids, corners with twelve HSr4 tetrahedra, edges with twelve HSr4 tetrahedra, and faces with two equivalent BrSr6 pentagonal pyramids. In the second Br1- site, Br1- is bonded to six equivalent Sr2+ atoms to form distorted BrSr6 pentagonal pyramids that share corners with six equivalent HSr5 square pyramids, corners with twelve HSr4 tetrahedra, edges with three equivalent HSr5 square pyramids, edges with nine HSr4 tetrahedra, and faces with two equivalent BrSr6 pentagonal pyramids.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1199751
- Report Number(s):
- mp-23828
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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