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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs12Nb(In2As3)3 by Materials Project

Cs12Nb(In2As3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are thirteen inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.84–3.97 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.70–4.02 Å. In the third Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to two As3- atoms. There are one shorter (3.54 Å) and one longer (3.90 Å) Cs–As bond lengths. In the fourth Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.53–4.05 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.70–3.89 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent As3- atoms. There are one shorter (3.62 Å) and one longer (3.64 Å) Cs–As bond lengths. In the seventh Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.73–4.09 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.68–3.88 Å. In the ninth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.70–4.06 Å. In the tenth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to six As3- atoms. There are a spread of Cs–As bond distances ranging from 3.73–4.21 Å. In the eleventh Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.65–4.03 Å. In the twelfth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Cs–As bond distances ranging from 3.62–4.03 Å. In the thirteenth Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to six As3- atoms. There are a spread of Cs–As bond distances ranging from 3.64–3.93 Å. Nb5+ is bonded in a tetrahedral geometry to four As3- atoms. There are a spread of Nb–As bond distances ranging from 2.41–2.56 Å. There are six inequivalent In+1.67+ sites. In the first In+1.67+ site, In+1.67+ is bonded in a distorted T-shaped geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.85–2.95 Å. In the second In+1.67+ site, In+1.67+ is bonded in a distorted trigonal non-coplanar geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.82–2.86 Å. In the third In+1.67+ site, In+1.67+ is bonded to four As3- atoms to form edge-sharing InAs4 tetrahedra. There are a spread of In–As bond distances ranging from 2.76–2.80 Å. In the fourth In+1.67+ site, In+1.67+ is bonded in a distorted trigonal non-coplanar geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.89–3.01 Å. In the fifth In+1.67+ site, In+1.67+ is bonded in a distorted T-shaped geometry to three As3- atoms. There are two shorter (2.89 Å) and one longer (2.92 Å) In–As bond lengths. In the sixth In+1.67+ site, In+1.67+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.71–2.81 Å. There are nine inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to six Cs1+ and three In+1.67+ atoms. In the second As3- site, As3- is bonded in a 1-coordinate geometry to six Cs1+ and one Nb5+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to six Cs1+, one Nb5+, and two In+1.67+ atoms. In the fourth As3- site, As3- is bonded in a 1-coordinate geometry to two Cs1+, one Nb5+, and two In+1.67+ atoms. In the fifth As3- site, As3- is bonded in a 9-coordinate geometry to six Cs1+ and three In+1.67+ atoms. In the sixth As3- site, As3- is bonded in a 1-coordinate geometry to four Cs1+, one Nb5+, and two In+1.67+ atoms. In the seventh As3- site, As3- is bonded in a 10-coordinate geometry to eight Cs1+ and two In+1.67+ atoms. In the eighth As3- site, As3- is bonded in a 9-coordinate geometry to seven Cs1+ and two In+1.67+ atoms. In the ninth As3- site, As3- is bonded in a 9-coordinate geometry to six Cs1+ and three In+1.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs7NbIn3As5 by Materials Project

Cs7NbIn3As5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three As3- atoms. There are a spread of Cs–As bond distances ranging from 3.61–4.23 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.68–4.12 Å. In the third Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three As3- atoms. There are a spread of Cs–As bond distances ranging from 3.73–3.87 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.56–4.05 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.60–4.00 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.63–4.12 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.81–3.97 Å. Nb5+ is bonded in a tetrahedral geometry to four As3- atoms. There are a spread of Nb–As bond distances ranging from 2.43–2.56 Å. There are three inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a distorted T-shaped geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.83–2.95 Å. In the second In1+ site, In1+ is bonded in a distorted T-shaped geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.87–2.91 Å. In the third In1+ site, In1+ is bonded in a distorted T-shaped geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.83–2.97 Å. There are five inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to six Cs1+, one Nb5+, and two In1+ atoms. In the second As3- site, As3- is bonded in a 1-coordinate geometry to five Cs1+, one Nb5+, and two In1+ atoms. In the third As3- site, As3- is bonded in a 1-coordinate geometry to four Cs1+, one Nb5+, and two In1+ atoms. In the fourth As3- site, As3- is bonded in a 9-coordinate geometry to six Cs1+ and three In1+ atoms. In the fifth As3- site, As3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs13Nb2(In3As5)2 by Materials Project

Cs13Nb2(In3As5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.63–4.19 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.63–4.19 Å. In the third Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one Cs1+ and two As3- atoms. The Cs–Cs bond length is 4.00 Å. There are one shorter (3.52 Å) and one longer (3.88 Å) Cs–As bond lengths. In the fourth Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one Cs1+ and three As3- atoms. The Cs–Cs bond length is 4.00 Å. There are a spread of Cs–As bond distances ranging from 3.52–4.36 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.92–4.03 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.92–4.03 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.75–4.09 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.75–4.09 Å. In the ninth Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to four Cs1+ and six As3- atoms. Both Cs–Cs bond lengths are 4.09 Å. There are a spread of Cs–As bond distances ranging from 3.60–4.07 Å. In the tenth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to one Cs1+ and three As3- atoms. There are a spread of Cs–As bond distances ranging from 3.65–4.14 Å. In the eleventh Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to one Cs1+ and three As3- atoms. There are a spread of Cs–As bond distances ranging from 3.65–4.15 Å. In the twelfth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.69–4.16 Å. In the thirteenth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.70–4.16 Å. There are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded in a tetrahedral geometry to four As3- atoms. There are a spread of Nb–As bond distances ranging from 2.43–2.60 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded in a tetrahedral geometry to four As3- atoms. There are a spread of Nb–As bond distances ranging from 2.43–2.60 Å. There are six inequivalent In+1.67+ sites. In the first In+1.67+ site, In+1.67+ is bonded in a distorted T-shaped geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.87–2.99 Å. In the second In+1.67+ site, In+1.67+ is bonded in a distorted T-shaped geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.87–2.99 Å. In the third In+1.67+ site, In+1.67+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.81–2.84 Å. In the fourth In+1.67+ site, In+1.67+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.81–2.84 Å. In the fifth In+1.67+ site, In+1.67+ is bonded in a distorted T-shaped geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.90–2.92 Å. In the sixth In+1.67+ site, In+1.67+ is bonded in a distorted T-shaped geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.90–2.92 Å. There are ten inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to six Cs1+, one Nb+3.50+, and two In+1.67+ atoms. In the second As3- site, As3- is bonded in a 1-coordinate geometry to five Cs1+, one Nb+3.50+, and two In+1.67+ atoms. In the third As3- site, As3- is bonded in a 1-coordinate geometry to two Cs1+, one Nb+3.50+, and two In+1.67+ atoms. In the fourth As3- site, As3- is bonded in a 1-coordinate geometry to two Cs1+, one Nb+3.50+, and two In+1.67+ atoms. In the fifth As3- site, As3- is bonded in a 1-coordinate geometry to six Cs1+, one Nb+3.50+, and two In+1.67+ atoms. In the sixth As3- site, As3- is bonded in a 1-coordinate geometry to six Cs1+, one Nb+3.50+, and two In+1.67+ atoms. In the seventh As3- site, As3- is bonded in a 9-coordinate geometry to six Cs1+ and three In+1.67+ atoms. In the eighth As3- site, As3- is bonded in a 9-coordinate geometry to six Cs1+ and three In+1.67+ atoms. In the ninth As3- site, As3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Nb+3.50+ atom. In the tenth As3- site, As3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Nb+3.50+ atom.

36 MATERIALS SCIENCE↗