Materials Data on SrNd10Se12(Cl2O9)4 by Materials Project
SrNd10Se12(O9Cl2)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.61 Å. There are a spread of Sr–Cl bond distances ranging from 3.07–3.26 Å. There are ten inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.46 Å. In the second Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.47–2.80 Å. In the third Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.75 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.81 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.48–2.74 Å. In the sixth Nd3+ site, Nd3+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.51–2.69 Å. In the seventh Nd3+ site, Nd3+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.49–2.67 Å. In the eighth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.47 Å. There are a spread of Nd–Cl bond distances ranging from 2.88–3.13 Å. In the ninth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.47 Å. There are a spread of Nd–Cl bond distances ranging from 2.95–3.04 Å. In the tenth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.48 Å. There are a spread of Nd–Cl bond distances ranging from 2.87–3.14 Å. There are twelve inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the third Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.76 Å. In the fourth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the fifth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.75 Å) Se–O bond length. In the sixth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. In the seventh Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. In the eighth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.75 Å) Se–O bond length. In the ninth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. In the tenth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.75 Å. In the eleventh Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. In the twelfth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Nd3+, and one Se4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Se4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Se4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Nd3+, and one Se4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Se4+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Nd3+, and one Se4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Se4+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Nd3+, and one Se4+ atom. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Se4+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Se4+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one Se4+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Se4+ atom. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Sr2+ and one Nd3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Nd3+ atoms. In the third Cl1- site, Cl1- is bonded in a water-like geometry to one Sr2+ and one Nd3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Nd3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Sr2+ and one Nd3+ atom. In the sixth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Nd3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted linear geometry to one Sr2+ and one Nd3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted linear geometry to two Nd3+ 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:
- 1725545
- Report Number(s):
- mp-1218343
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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