Materials Data on Sr3Ho2(BO3)4 by Materials Project
Sr3Ho2(BO3)4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.88 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.11 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.05 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.26–2.50 Å. In the second Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.21–2.68 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ho3+ and one B3+ atom. In the second O2- site, O2- is bonded to three Sr2+ and one B3+ atom to form distorted corner-sharing OSr3B tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Ho3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ho3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Ho3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+, one Ho3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, two Ho3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Ho3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Ho3+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two Ho3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ho3+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Ho3+, and one B3+ atom.
- 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:
- 1677261
- Report Number(s):
- mp-1209645
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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