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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na3InBi2 by Materials Project

Na3InBi2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent Na sites. In the first Na site, Na is bonded to one In and four Bi atoms to form a mixture of distorted edge and corner-sharing NaInBi4 tetrahedra. The Na–In bond length is 3.75 Å. There are a spread of Na–Bi bond distances ranging from 3.21–3.37 Å. In the second Na site, Na is bonded to four Bi atoms to form distorted corner-sharing NaBi4 tetrahedra. There are a spread of Na–Bi bond distances ranging from 3.25–3.35 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to one In and five Bi atoms. The Na–In bond length is 3.70 Å. There are a spread of Na–Bi bond distances ranging from 3.39–3.66 Å. In the fourth Na site, Na is bonded to one In and four Bi atoms to form a mixture of distorted edge and corner-sharing NaInBi4 tetrahedra. The Na–In bond length is 3.87 Å. There are a spread of Na–Bi bond distances ranging from 3.48–3.54 Å. In the fifth Na site, Na is bonded in a 7-coordinate geometry to two In and five Bi atoms. There are one shorter (3.65 Å) and one longer (3.73 Å) Na–In bond lengths. There are a spread of Na–Bi bond distances ranging from 3.39–3.72 Å. In the sixth Na site, Na is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Na–Bi bond distances ranging from 3.48–3.75 Å. In the seventh Na site, Na is bonded to one In and four Bi atoms to form a mixture of distorted edge and corner-sharing NaInBi4 tetrahedra. The Na–In bond length is 3.73 Å. There are a spread of Na–Bi bond distances ranging from 3.25–3.32 Å. In the eighth Na site, Na is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Na–Bi bond distances ranging from 3.48–3.77 Å. In the ninth Na site, Na is bonded in a 6-coordinate geometry to two In and four Bi atoms. There are one shorter (3.61 Å) and one longer (3.67 Å) Na–In bond lengths. There are a spread of Na–Bi bond distances ranging from 3.47–3.58 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to one Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.08–3.15 Å. In the second In site, In is bonded in a 6-coordinate geometry to two Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.10–3.17 Å. In the third In site, In is bonded in a 4-coordinate geometry to five Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.11–3.18 Å. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to seven Na and two In atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to six Na and two In atoms. In the third Bi site, Bi is bonded in a 9-coordinate geometry to seven Na and two equivalent In atoms. In the fourth Bi site, Bi is bonded in a 9-coordinate geometry to seven Na and two In atoms. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to six Na and two equivalent In atoms. In the sixth Bi site, Bi is bonded in a 9-coordinate geometry to seven Na and two In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3In2Bi3 by Materials Project

Na3In2Bi3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to two equivalent In and five Bi atoms. Both Na–In bond lengths are 3.60 Å. There are a spread of Na–Bi bond distances ranging from 3.37–3.54 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to four In and five Bi atoms. There are two shorter (3.52 Å) and two longer (3.79 Å) Na–In bond lengths. There are a spread of Na–Bi bond distances ranging from 3.41–3.45 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to two equivalent In and five Bi atoms. Both Na–In bond lengths are 3.59 Å. There are a spread of Na–Bi bond distances ranging from 3.33–3.51 Å. In the fourth Na site, Na is bonded in a 9-coordinate geometry to four In and five Bi atoms. There are two shorter (3.57 Å) and two longer (3.58 Å) Na–In bond lengths. There are a spread of Na–Bi bond distances ranging from 3.42–3.47 Å. In the fifth Na site, Na is bonded in a 9-coordinate geometry to four In and five Bi atoms. There are two shorter (3.51 Å) and two longer (3.67 Å) Na–In bond lengths. There are a spread of Na–Bi bond distances ranging from 3.41–3.49 Å. In the sixth Na site, Na is bonded in a 9-coordinate geometry to four In and five Bi atoms. There are two shorter (3.56 Å) and two longer (3.58 Å) Na–In bond lengths. There are a spread of Na–Bi bond distances ranging from 3.37–3.47 Å. In the seventh Na site, Na is bonded in a 5-coordinate geometry to one In and five Bi atoms. The Na–In bond length is 3.73 Å. There are a spread of Na–Bi bond distances ranging from 3.35–3.42 Å. In the eighth Na site, Na is bonded in a 7-coordinate geometry to two equivalent In and five Bi atoms. Both Na–In bond lengths are 3.60 Å. There are a spread of Na–Bi bond distances ranging from 3.26–3.48 Å. In the ninth Na site, Na is bonded in a 7-coordinate geometry to two equivalent In and five Bi atoms. Both Na–In bond lengths are 3.59 Å. There are a spread of Na–Bi bond distances ranging from 3.25–3.44 Å. In the tenth Na site, Na is bonded in a 6-coordinate geometry to one In and five Bi atoms. The Na–In bond length is 3.62 Å. There are a spread of Na–Bi bond distances ranging from 3.41–3.48 Å. In the eleventh Na site, Na is bonded in a 5-coordinate geometry to one In and five Bi atoms. The Na–In bond length is 3.70 Å. There are a spread of Na–Bi bond distances ranging from 3.39–3.43 Å. In the twelfth Na site, Na is bonded in a 6-coordinate geometry to one In and five Bi atoms. The Na–In bond length is 3.56 Å. There are a spread of Na–Bi bond distances ranging from 3.37–3.47 Å. There are eight inequivalent In sites. In the first In site, In is bonded in a 6-coordinate geometry to two equivalent Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.04–3.11 Å. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.02–3.10 Å. In the third In site, In is bonded in a 7-coordinate geometry to three Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.00–3.19 Å. In the fourth In site, In is bonded in a 9-coordinate geometry to five Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.00–3.06 Å. In the fifth In site, In is bonded in a 7-coordinate geometry to three Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 2.99–3.16 Å. In the sixth In site, In is bonded in a 8-coordinate geometry to four Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.00–3.29 Å. In the seventh In site, In is bonded in a 9-coordinate geometry to five Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.03–3.08 Å. In the eighth In site, In is bonded in a 8-coordinate geometry to four Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 2.99–3.27 Å. There are twelve inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to five Na and two equivalent In atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to five Na and three In atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to five Na and three In atoms. In the fourth Bi site, Bi is bonded to five Na and two equivalent In atoms to form distorted face-sharing BiNa5In2 pentagonal bipyramids. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to five Na and three In atoms. In the sixth Bi site, Bi is bonded in a 8-coordinate geometry to five Na and three In atoms. In the seventh Bi site, Bi is bonded in a 9-coordinate geometry to five Na and four In atoms. In the eighth Bi site, Bi is bonded in a 7-coordinate geometry to five Na and two In atoms. In the ninth Bi site, Bi is bonded in a 9-coordinate geometry to five Na and four In atoms. In the tenth Bi site, Bi is bonded in a 7-coordinate geometry to five Na and two In atoms. In the eleventh Bi site, Bi is bonded in a 7-coordinate geometry to five Na and two In atoms. In the twelfth Bi site, Bi is bonded in a 7-coordinate geometry to five Na and two In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2InBi by Materials Project

Na2InBi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Na2InBi ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to one In and one Bi atom. The Na–In bond length is 3.23 Å. The Na–Bi bond length is 3.18 Å. In is bonded in a linear geometry to two equivalent Na atoms. Bi is bonded in a linear geometry to two equivalent Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaIn2Bi by Materials Project

NaIn2Bi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaIn2Bi ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent In atoms. Both Na–In bond lengths are 3.10 Å. In is bonded in a linear geometry to one Na and one Bi atom. The In–Bi bond length is 2.73 Å. Bi is bonded in a linear geometry to two equivalent In atoms.

36 MATERIALS SCIENCE↗