Materials Data on Sm4(OF2)3 by Materials Project
Sm4O3F6 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one Sm4O3F6 sheet oriented in the (0, 0, 1) direction. there are sixteen inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Sm–O bond length is 2.18 Å. There are two shorter (2.27 Å) and two longer (2.42 Å) Sm–F bond lengths. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.54 Å. All Sm–F bond lengths are 2.55 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.55 Å. There are two shorter (2.55 Å) and two longer (2.56 Å) Sm–F bond lengths. In the fourth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are two shorter (2.30 Å) and two longer (2.53 Å) Sm–O bond lengths. There are two shorter (2.55 Å) and two longer (2.56 Å) Sm–F bond lengths. In the fifth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.55 Å. All Sm–F bond lengths are 2.55 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Sm–O bond length is 2.32 Å. There are a spread of Sm–F bond distances ranging from 2.28–2.72 Å. In the seventh Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Sm–O bond length is 2.25 Å. There are two shorter (2.28 Å) and two longer (2.36 Å) Sm–F bond lengths. In the eighth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Sm–O bond length is 2.34 Å. There are a spread of Sm–F bond distances ranging from 2.28–2.54 Å. In the ninth Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are two shorter (2.21 Å) and two longer (2.49 Å) Sm–O bond lengths. There are one shorter (2.21 Å) and one longer (2.68 Å) Sm–F bond lengths. In the tenth Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Sm–O bond distances ranging from 2.22–2.49 Å. There are one shorter (2.32 Å) and one longer (2.33 Å) Sm–F bond lengths. In the eleventh Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Sm–O bond distances ranging from 2.22–2.49 Å. Both Sm–F bond lengths are 2.32 Å. In the twelfth Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Sm–O bond distances ranging from 2.22–2.48 Å. Both Sm–F bond lengths are 2.32 Å. In the thirteenth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to two equivalent O2- and five F1- atoms. Both Sm–O bond lengths are 2.18 Å. There are a spread of Sm–F bond distances ranging from 2.31–2.59 Å. In the fourteenth Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to two equivalent O2- and four F1- atoms. Both Sm–O bond lengths are 2.21 Å. There are a spread of Sm–F bond distances ranging from 2.12–2.46 Å. In the fifteenth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to two equivalent O2- and five F1- atoms. Both Sm–O bond lengths are 2.12 Å. There are a spread of Sm–F bond distances ranging from 2.30–2.89 Å. In the sixteenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. Both Sm–O bond lengths are 2.34 Å. There are a spread of Sm–F bond distances ranging from 2.30–2.77 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sm3+ atoms. In the second O2- site, O2- is bonded to four Sm3+ atoms to form distorted corner-sharing OSm4 tetrahedra. In the third O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of distorted edge and corner-sharing OSm4 tetrahedra. In the fourth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of distorted edge and corner-sharing OSm4 tetrahedra. In the fifth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of distorted edge and corner-sharing OSm4 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sm3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sm3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sm3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Sm3+ atoms. In the tenth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of distorted edge and corner-sharing OSm4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of distorted edge and corner-sharing OSm4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of distorted edge and corner-sharing OSm4 tetrahedra. There are twenty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Sm3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Sm3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Sm3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Sm3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Sm3+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Sm3+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Sm3+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Sm3+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Sm3+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Sm3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Sm3+ atoms. In the twelfth F1- site, F1- is bonded in a water-like geometry to two equivalent Sm3+ atoms. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Sm3+ atoms. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Sm3+ atoms. In the fifteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Sm3+ atoms. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Sm3+ atom. In the seventeenth F1- site, F1- is bonded in a 2-coordinate geometry to four Sm3+ atoms. In the eighteenth F1- site, F1- is bonded in a distorted linear geometry to two equivalent Sm3+ atoms. In the nineteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Sm3+ atoms. In the twentieth F1- site, F1- is bonded in a 2-coordinate geometry to three Sm3+ atoms. In the twenty-first F1- site, F1- is bonded in a linear geometry to two equivalent Sm3+ atoms. In the twenty-second F1- site, F1- is bonded in a 3-coordinate geometry to three Sm3+ atoms. In the twenty-third F1- site, F1- is bonded in a distorted water-like geometry to three Sm3+ atoms. In the twenty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to three Sm3+ atoms.
- 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:
- 1709348
- Report Number(s):
- mp-1173604
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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