Materials Data on NaCa3SmP3O12F by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1284652· OSTI ID:1284652

NaCa3SmP3O12F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.96 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.95 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.93 Å. In the fourth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.95 Å. There are twelve inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.98 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with two SmO6F pentagonal bipyramids, corners with three CaO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.57 Å. The Ca–F bond length is 2.42 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with two SmO6F pentagonal bipyramids, corners with three CaO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.63 Å. The Ca–F bond length is 2.40 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.35–2.59 Å. The Ca–F bond length is 2.34 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share a cornercorner with one SmO6F pentagonal bipyramid, corners with five CaO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.59 Å. The Ca–F bond length is 2.40 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share a cornercorner with one SmO6F pentagonal bipyramid, corners with five CaO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.65 Å. The Ca–F bond length is 2.39 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with three CaO6F pentagonal bipyramids, corners with three SmO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.61 Å. The Ca–F bond length is 2.39 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with two SmO6F pentagonal bipyramids, corners with three CaO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.64 Å. The Ca–F bond length is 2.34 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.90 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.93 Å. In the eleventh Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share a cornercorner with one SmO6F pentagonal bipyramid, corners with five CaO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.61 Å. The Ca–F bond length is 2.43 Å. In the twelfth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with five CaO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.62 Å. The Ca–F bond length is 2.36 Å. There are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six O2- and one F1- atom to form distorted SmO6F pentagonal bipyramids that share a cornercorner with one SmO6F pentagonal bipyramid, corners with four CaO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.35–2.54 Å. The Sm–F bond length is 2.32 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- and one F1- atom to form distorted SmO6F pentagonal bipyramids that share a cornercorner with one SmO6F pentagonal bipyramid, corners with four CaO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.35–2.60 Å. The Sm–F bond length is 2.31 Å. In the third Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.41–2.84 Å. In the fourth Sm3+ site, Sm3+ is bonded to six O2- and one F1- atom to form distorted SmO6F pentagonal bipyramids that share corners with two SmO6F pentagonal bipyramids, corners with four CaO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.32–2.50 Å. The Sm–F bond length is 2.31 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids, corners with two SmO6F pentagonal bipyramids, and an edgeedge with one SmO6F pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids and corners with two SmO6F pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SmO6F pentagonal bipyramid, corners with three CaO6F pentagonal bipyramids, and an edgeedge with one CaO6F pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CaO6F pentagonal bipyramids and an edgeedge with one CaO6F pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SmO6F pentagonal bipyramid, corners with three CaO6F pentagonal bipyramids, and an edgeedge with one CaO6F pentagonal bipyramid. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CaO6F pentagonal bipyramids and an edgeedge with one CaO6F pentagonal bipyramid. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CaO6F pentagonal bipyramids and an edgeedge with one SmO6F pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CaO6F pentagonal bipyramids and an edgeedge with one SmO6F pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6F pentagonal bipyramid, corners with two SmO6F pentagonal bipyramids, and an edgeedge with one CaO6F pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6F pentagonal bipyramid, corners with two SmO6F pentagonal bipyramids, and an edgeedge with one CaO6F pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SmO6F pentagonal bipyramid, corners with three CaO6F pentagonal bipyramids, and an edgeedge with one CaO6F pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SmO6F pentagonal bipyramid, corners with three CaO6F pentagonal bipyramids, and an edgeedge with one CaO6F pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Sm3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Sm3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Sm3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Sm3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Sm3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Sm3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Sm3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Sm3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Sm3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Sm3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Sm3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Sm3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Sm3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1284652
• Report Number(s): mp-693612
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-F-Na-O-P-Sm
NaCa3SmP3O12F
crystal structure