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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na2CaPb3(CO3)5 by Materials Project

Na2CaPb3(CO3)5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.84 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.80 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.70 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.67–2.88 Å. In the second Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.65–2.91 Å. In the third Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.62–2.88 Å. There are five inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two equivalent Pb2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two equivalent Pb2+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, two Pb2+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Pb2+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Pb2+, and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Pb2+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CaPb3(CO3)5 by Materials Project

Na2CaPb3(CO3)5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.90 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.89 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.89 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.91 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.78 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.75 Å. There are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.62–2.96 Å. In the second Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.61–2.93 Å. In the third Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.61–2.93 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.65–3.01 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.64–2.94 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.61–3.00 Å. There are ten inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. In the tenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Pb2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Pb2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Pb2+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Pb2+, and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Pb2+, and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, two Pb2+, and one C4+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Pb2+, and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Pb2+, and one C4+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Pb2+, and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Pb2+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Pb2+, and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, two Pb2+, and one C4+ atom.

36 MATERIALS SCIENCE↗