Materials Data on Sr2CdSb2 by Materials Project
Sr2CdSb2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eighteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of Sr–Sb bond distances ranging from 3.29–3.52 Å. In the second Sr2+ site, Sr2+ is bonded to five Sb3- atoms to form distorted SrSb5 trigonal bipyramids that share corners with five SrSb6 octahedra, corners with two equivalent SrSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, an edgeedge with one SrSb5 square pyramid, edges with two equivalent CdSb4 tetrahedra, edges with two equivalent SrSb5 trigonal bipyramids, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 28–76°. There are a spread of Sr–Sb bond distances ranging from 3.34–3.49 Å. In the third Sr2+ site, Sr2+ is bonded to five Sb3- atoms to form distorted SrSb5 trigonal bipyramids that share corners with five SrSb6 octahedra, corners with two equivalent SrSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, an edgeedge with one SrSb5 square pyramid, edges with two equivalent CdSb4 tetrahedra, edges with two equivalent SrSb5 trigonal bipyramids, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 27–73°. There are a spread of Sr–Sb bond distances ranging from 3.35–3.49 Å. In the fourth Sr2+ site, Sr2+ is bonded to five Sb3- atoms to form distorted SrSb5 square pyramids that share corners with five SrSb6 octahedra, corners with two equivalent SrSb5 square pyramids, corners with six CdSb4 tetrahedra, corners with two equivalent SrSb5 trigonal bipyramids, edges with two equivalent SrSb6 octahedra, edges with three SrSb5 square pyramids, edges with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb5 trigonal bipyramid, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 20–77°. There are a spread of Sr–Sb bond distances ranging from 3.32–3.48 Å. In the fifth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with eight SrSb6 octahedra, corners with six CdSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, edges with four SrSb5 square pyramids, edges with two CdSb4 tetrahedra, and faces with two SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Sr–Sb bond distances ranging from 3.49–3.56 Å. In the sixth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with eight SrSb6 octahedra, corners with six CdSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, edges with two equivalent SrSb5 square pyramids, edges with two CdSb4 tetrahedra, and faces with two SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Sr–Sb bond distances ranging from 3.38–3.70 Å. In the seventh Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with six SrSb6 octahedra, corners with five SrSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, edges with four SrSb6 octahedra, edges with two SrSb5 square pyramids, and edges with four CdSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Sr–Sb bond distances ranging from 3.30–3.56 Å. In the eighth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with six SrSb6 octahedra, corners with two equivalent SrSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, corners with three SrSb5 trigonal bipyramids, edges with four SrSb6 octahedra, an edgeedge with one SrSb5 square pyramid, edges with four CdSb4 tetrahedra, and a faceface with one SrSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Sr–Sb bond distances ranging from 3.40–3.66 Å. In the ninth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with six SrSb6 octahedra, corners with two equivalent SrSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, corners with three SrSb5 trigonal bipyramids, edges with four SrSb6 octahedra, an edgeedge with one SrSb5 square pyramid, edges with four CdSb4 tetrahedra, and a faceface with one SrSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Sr–Sb bond distances ranging from 3.39–3.63 Å. In the tenth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with six SrSb6 octahedra, corners with six SrSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, edges with four SrSb6 octahedra, edges with two SrSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb5 square pyramid. The corner-sharing octahedra tilt angles range from 38–59°. There are a spread of Sr–Sb bond distances ranging from 3.36–3.72 Å. In the eleventh Sr2+ site, Sr2+ is bonded to five Sb3- atoms to form distorted SrSb5 square pyramids that share corners with eight SrSb6 octahedra, edges with four SrSb6 octahedra, edges with two equivalent SrSb5 square pyramids, and edges with four CdSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–54°. There are a spread of Sr–Sb bond distances ranging from 3.35–3.49 Å. In the twelfth Sr2+ site, Sr2+ is bonded to five Sb3- atoms to form distorted SrSb5 square pyramids that share corners with eight SrSb6 octahedra, corners with two equivalent SrSb5 trigonal bipyramids, edges with four SrSb6 octahedra, edges with two equivalent SrSb5 square pyramids, edges with four CdSb4 tetrahedra, and an edgeedge with one SrSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–52°. There are a spread of Sr–Sb bond distances ranging from 3.36–3.49 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of Sr–Sb bond distances ranging from 3.34–3.47 Å. In the fourteenth Sr2+ site, Sr2+ is bonded to five Sb3- atoms to form distorted SrSb5 square pyramids that share corners with eight SrSb6 octahedra, corners with two equivalent SrSb5 square pyramids, edges with four SrSb6 octahedra, edges with three SrSb5 square pyramids, and edges with four CdSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–50°. There are a spread of Sr–Sb bond distances ranging from 3.38–3.50 Å. In the fifteenth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form distorted SrSb6 octahedra that share corners with five SrSb6 octahedra, corners with two equivalent SrSb5 square pyramids, corners with six CdSb4 tetrahedra, corners with two equivalent SrSb5 trigonal bipyramids, edges with four SrSb6 octahedra, edges with two equivalent SrSb5 square pyramids, an edgeedge with one CdSb4 tetrahedra, a faceface with one SrSb6 octahedra, and a faceface with one CdSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–59°. There are a spread of Sr–Sb bond distances ranging from 3.35–3.73 Å. In the sixteenth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form distorted SrSb6 octahedra that share corners with five SrSb6 octahedra, corners with four SrSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with four SrSb6 octahedra, an edgeedge with one CdSb4 tetrahedra, edges with two equivalent SrSb5 trigonal bipyramids, a faceface with one SrSb6 octahedra, and a faceface with one CdSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–54°. There are a spread of Sr–Sb bond distances ranging from 3.35–3.89 Å. In the seventeenth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form distorted SrSb6 octahedra that share corners with five SrSb6 octahedra, corners with four SrSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with four SrSb6 octahedra, an edgeedge with one CdSb4 tetrahedra, edges with two equivalent SrSb5 trigonal bipyramids, a faceface with one SrSb6 octahedra, and a faceface with one CdSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–54°. There are a spread of Sr–Sb bond distances ranging from 3.37–3.82 Å. In the eighteenth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with five SrSb6 octahedra, corners with four SrSb5 square pyramids, corners with six CdSb4 tetrahedra, corners with two equivalent SrSb5 trigonal bipyramids, edges with four SrSb6 octahedra, an edgeedge with one CdSb4 tetrahedra, a faceface with one SrSb6 octahedra, and a faceface with one CdSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–55°. There are a spread of Sr–Sb bond distances ranging from 3.39–3.77 Å. There are nine inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with four SrSb6 octahedra, corners with two equivalent SrSb5 square pyramids, corners with three CdSb4 tetrahedra, edges with five SrSb6 octahedra, and edges with two equivalent SrSb5 square pyramids. The corner-sharing octahedra tilt angles range from 14–53°. There are a spread of Cd–Sb bond distances ranging from 2.95–3.06 Å. In the second Cd2+ site, Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with four SrSb6 octahedra, corners with three CdSb4 tetrahedra, corners with four SrSb5 trigonal bipyramids, edges with five SrSb6 octahedra, and edges with two equivalent SrSb5 square pyramids. The corner-sharing octahedra tilt angles range from 21–52°. There are a spread of Cd–Sb bond distances ranging from 2.93–3.07 Å. In the third Cd2+ site, Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with four SrSb6 octahedra, corners with three CdSb4 tetrahedra, corners with four SrSb5 trigonal bipyramids, and edges with five SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 20–51°. There are a spread of Cd–Sb bond distances ranging from 2.91–3.10 Å. In the fourth Cd2+ site, Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with four SrSb6 octahedra, corners with two equivalent SrSb5 square pyramids, corners with three CdSb4 tetrahedra, edges with five SrSb6 octahedra, and edges with two equivalent SrSb5 square pyramids. The corner-sharing octahedra tilt angles range from 25–54°. There are a spread of Cd–Sb bond distances ranging from 2.88–3.11 Å. In the fifth Cd2+ site, Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with seven SrSb6 octahedra, corners with four CdSb4 tetrahedra, corners with two equivalent SrSb5 trigonal bipyramids, an edgeedge with one SrSb6 octahedra, edges with two equivalent SrSb5 square pyramids, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 34–58°. There are a spread of Cd–Sb bond distances ranging from 2.88–3.13 Å. In the sixth Cd2+ site, Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with seven SrSb6 octahedra, corners with four CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, edges with two equivalent SrSb5 square pyramids, edges with two equivalent SrSb5 trigonal bipyramids, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of Cd–Sb bond distances ranging from 2.88–3.13 Å. In the seventh Cd2+ site, Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with seven SrSb6 octahedra, corners with two equivalent SrSb5 square pyramids, corners with four CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, edges with two equivalent SrSb5 trigonal bipyramids, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 30–62°. There are a spread of Cd–Sb bond distances ranging from 2.85–3.03 Å. In the eighth Cd2+ site,
- 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:
- 1696988
- Report Number(s):
- mp-1218871
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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