Materials Data on Ca4Er2(Sn5Pt3)3 by Materials Project
Ca4Er2(Pt3Sn5)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are ten inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to four Pt and ten Sn atoms. There are two shorter (3.32 Å) and two longer (3.58 Å) Ca–Pt bond lengths. There are a spread of Ca–Sn bond distances ranging from 3.22–3.75 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to four Pt and ten Sn atoms. There are two shorter (3.32 Å) and two longer (3.57 Å) Ca–Pt bond lengths. There are a spread of Ca–Sn bond distances ranging from 3.22–3.75 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to four Pt and ten Sn atoms. There are two shorter (3.32 Å) and two longer (3.57 Å) Ca–Pt bond lengths. There are a spread of Ca–Sn bond distances ranging from 3.22–3.76 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to four Pt and ten Sn atoms. There are two shorter (3.32 Å) and two longer (3.58 Å) Ca–Pt bond lengths. There are a spread of Ca–Sn bond distances ranging from 3.22–3.76 Å. In the fifth Ca site, Ca is bonded in a 8-coordinate geometry to two equivalent Pt and six Sn atoms. Both Ca–Pt bond lengths are 3.26 Å. There are four shorter (3.23 Å) and two longer (3.26 Å) Ca–Sn bond lengths. In the sixth Ca site, Ca is bonded in a 8-coordinate geometry to two equivalent Pt and six Sn atoms. Both Ca–Pt bond lengths are 3.27 Å. There are four shorter (3.23 Å) and two longer (3.26 Å) Ca–Sn bond lengths. In the seventh Ca site, Ca is bonded in a 8-coordinate geometry to four Pt and ten Sn atoms. There are two shorter (3.32 Å) and two longer (3.59 Å) Ca–Pt bond lengths. There are a spread of Ca–Sn bond distances ranging from 3.22–3.75 Å. In the eighth Ca site, Ca is bonded in a 1-coordinate geometry to five Pt and eight Sn atoms. There are a spread of Ca–Pt bond distances ranging from 2.94–3.37 Å. There are a spread of Ca–Sn bond distances ranging from 3.18–3.45 Å. In the ninth Ca site, Ca is bonded in a 1-coordinate geometry to five Pt and eight Sn atoms. There are a spread of Ca–Pt bond distances ranging from 2.93–3.40 Å. There are a spread of Ca–Sn bond distances ranging from 3.17–3.45 Å. In the tenth Ca site, Ca is bonded in a 1-coordinate geometry to five Pt and eight Sn atoms. There are a spread of Ca–Pt bond distances ranging from 2.94–3.37 Å. There are a spread of Ca–Sn bond distances ranging from 3.18–3.45 Å. There are four inequivalent Er sites. In the first Er site, Er is bonded in a 1-coordinate geometry to five Pt and eight Sn atoms. There are a spread of Er–Pt bond distances ranging from 2.86–3.36 Å. There are a spread of Er–Sn bond distances ranging from 3.20–3.46 Å. In the second Er site, Er is bonded in a 1-coordinate geometry to five Pt and eight Sn atoms. There are a spread of Er–Pt bond distances ranging from 2.85–3.38 Å. There are a spread of Er–Sn bond distances ranging from 3.19–3.45 Å. In the third Er site, Er is bonded in a 1-coordinate geometry to five Pt and eight Sn atoms. There are a spread of Er–Pt bond distances ranging from 2.85–3.38 Å. There are a spread of Er–Sn bond distances ranging from 3.19–3.45 Å. In the fourth Er site, Er is bonded in a 1-coordinate geometry to five Pt and eight Sn atoms. There are a spread of Er–Pt bond distances ranging from 2.86–3.38 Å. There are a spread of Er–Sn bond distances ranging from 3.19–3.45 Å. There are eighteen inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three Ca and six Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.72–2.94 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three Ca and six Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.72–2.95 Å. In the third Pt site, Pt is bonded in a 9-coordinate geometry to three Ca and six Sn atoms. Both Pt–Ca bond lengths are 3.27 Å. There are a spread of Pt–Sn bond distances ranging from 2.72–2.94 Å. In the fourth Pt site, Pt is bonded in a 9-coordinate geometry to two equivalent Ca, one Er, and six Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.75–2.91 Å. In the fifth Pt site, Pt is bonded in a 9-coordinate geometry to two equivalent Ca, one Er, and six Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.76–2.92 Å. In the sixth Pt site, Pt is bonded in a 9-coordinate geometry to two equivalent Ca, one Er, and six Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.76–2.92 Å. In the seventh Pt site, Pt is bonded in a 9-coordinate geometry to two equivalent Ca, one Er, and six Sn atoms. The Pt–Er bond length is 2.86 Å. There are a spread of Pt–Sn bond distances ranging from 2.76–2.92 Å. In the eighth Pt site, Pt is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.75–2.92 Å. In the ninth Pt site, Pt is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.75–2.92 Å. In the tenth Pt site, Pt is bonded in a 7-coordinate geometry to two equivalent Ca and seven Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.75–2.92 Å. In the eleventh Pt site, Pt is bonded in a 7-coordinate geometry to two equivalent Ca and seven Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.76–2.90 Å. In the twelfth Pt site, Pt is bonded in a 7-coordinate geometry to two equivalent Ca and seven Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.76–2.90 Å. In the thirteenth Pt site, Pt is bonded in a 7-coordinate geometry to two equivalent Ca and seven Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.76–2.91 Å. In the fourteenth Pt site, Pt is bonded in a 9-coordinate geometry to four Er and five Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.70–2.85 Å. In the fifteenth Pt site, Pt is bonded in a 9-coordinate geometry to four Er and five Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.70–2.85 Å. In the sixteenth Pt site, Pt is bonded in a 9-coordinate geometry to four Ca and five Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.67–2.83 Å. In the seventeenth Pt site, Pt is bonded in a 9-coordinate geometry to two equivalent Ca, two equivalent Er, and five Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.68–2.86 Å. In the eighteenth Pt site, Pt is bonded in a 9-coordinate geometry to two equivalent Ca, two equivalent Er, and five Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.70–2.87 Å. There are thirty-two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to one Ca, four Er, and four Pt atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to one Ca, four Er, and four Pt atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to one Ca, four Er, and four Pt atoms. There are two shorter (3.19 Å) and two longer (3.45 Å) Sn–Er bond lengths. There are one shorter (2.71 Å) and one longer (2.85 Å) Sn–Pt bond lengths. In the fourth Sn site, Sn is bonded in a 12-coordinate geometry to four Ca and four Pt atoms. In the fifth Sn site, Sn is bonded in a 12-coordinate geometry to two equivalent Ca, two equivalent Er, and four Pt atoms. In the sixth Sn site, Sn is bonded in a 6-coordinate geometry to three Ca, two equivalent Er, and four Pt atoms. In the seventh Sn site, Sn is bonded in a 3-coordinate geometry to four Ca, three Pt, and one Sn atom. The Sn–Sn bond length is 3.09 Å. In the eighth Sn site, Sn is bonded in a 3-coordinate geometry to three Ca, one Er, three Pt, and one Sn atom. The Sn–Sn bond length is 3.09 Å. In the ninth Sn site, Sn is bonded in a 3-coordinate geometry to four Ca, three Pt, and one Sn atom. Both Sn–Ca bond lengths are 3.26 Å. Both Sn–Pt bond lengths are 2.67 Å. The Sn–Sn bond length is 3.09 Å. In the tenth Sn site, Sn is bonded in a 3-coordinate geometry to three Ca, one Er, three Pt, and one Sn atom. The Sn–Sn bond length is 3.09 Å. In the eleventh Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Ca, two Er, three Pt, and one Sn atom. The Sn–Sn bond length is 3.10 Å. In the twelfth Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Ca, two Er, three Pt, and one Sn atom. There are two shorter (2.70 Å) and one longer (2.81 Å) Sn–Pt bond lengths. The Sn–Sn bond length is 3.10 Å. In the thirteenth Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Ca, two Er, three Pt, and one Sn atom. There are one shorter (3.34 Å) and one longer (3.41 Å) Sn–Er bond lengths. Both Sn–Pt bond lengths are 2.70 Å. The Sn–Sn bond length is 3.10 Å. In the fourteenth Sn site, Sn is bonded in a 4-coordinate geometry to one Ca, two equivalent Er, and four Pt atoms. In the fifteenth Sn site, Sn is bonded in a 4-coordinate geometry to one Ca, two equivalent Er, and four Pt atoms. The Sn–Pt bond length is 2.77 Å. In the sixteenth Sn site, Sn is bonded in a 4-coordinate geometry to one Ca, two equivalent Er, and four Pt atoms. Both Sn–Er bond lengths are 3.40 Å. The Sn–Pt bond length is 2.82 Å. In the seventeenth Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Ca and four Pt atoms. In the eighteenth Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Ca and four Pt atoms. In the nineteenth Sn site, Sn is bonded in a 4-coordinate geometry to one Ca, two equivalent Er, and four Pt atoms. In the twentieth Sn site, Sn is bonded in a 6-coordinate geometry to three Ca and four Pt atoms. In the twenty-first Sn site, Sn is bonded in a 6-coordinate geometry to three Ca and four Pt atoms. In the twenty-second Sn site, Sn is bonded in a 6-coordinate geometry to three Ca and four Pt atoms. Both Sn–Ca bond lengths are 3.23 Å. There are two shorter (2.80 Å) and one longer (2.92 Å) Sn–Pt bond lengths. In the twenty-third Sn site, Sn is bonded in a 6-coordinate geometry to three Ca and four Pt atoms. In the twenty-fourth Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Ca and four Pt atoms. In the twenty-fifth Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Ca and four Pt atoms. The Sn–Pt bond length is 2.76 Å. In the twenty-sixth Sn site, Sn is bonded in a 6-coordinate geometry to three Ca and four Pt atoms. In the twenty-seventh Sn site, Sn is bonded in a 5-coordinate geometry to three Ca, three Pt, and one Sn atom. In the twenty-eighth Sn site, Sn is bonded in a 5-coordinate geometry to three Ca, three Pt, and one Sn atom. In the twenty-ninth Sn site, Sn is bonded in a 5-coordinate geometry to three Ca, three Pt, and one Sn atom. In the thirtieth Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Ca, three Pt, and one Sn atom. In the thirty-first Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Ca, three Pt, and one Sn atom. In the thirty-second Sn site, Sn is bonded in a 5-coordinate geometry to three Ca, three Pt, and one Sn 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:
- 1711776
- Report Number(s):
- mp-1229301
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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