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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsBSe3 by Materials Project

CsBSe3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four cesium molecules and two BSe3 ribbons oriented in the (1, 0, 0) direction. In each BSe3 ribbon, B3- is bonded to four Se+0.67+ atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.06–2.10 Å. There are three inequivalent Se+0.67+ sites. In the first Se+0.67+ site, Se+0.67+ is bonded in a single-bond geometry to one B3- atom. In the second Se+0.67+ site, Se+0.67+ is bonded in a water-like geometry to two equivalent B3- atoms. In the third Se+0.67+ site, Se+0.67+ is bonded in a single-bond geometry to one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4(BSe)9 by Materials Project

Cs4(BSe)9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to two B+0.33- and eight Se+0.11- atoms. There are one shorter (3.82 Å) and one longer (3.93 Å) Cs–B bond lengths. There are a spread of Cs–Se bond distances ranging from 3.71–4.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to two B+0.33- and eight Se+0.11- atoms. There are one shorter (3.74 Å) and one longer (3.91 Å) Cs–B bond lengths. There are a spread of Cs–Se bond distances ranging from 3.68–4.05 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se+0.11- atoms. There are a spread of Cs–Se bond distances ranging from 3.64–4.11 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se+0.11- atoms. There are a spread of Cs–Se bond distances ranging from 3.86–4.32 Å. There are nine inequivalent B+0.33- sites. In the first B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to five B+0.33- and one Se+0.11- atom. There is three shorter (1.77 Å) and two longer (1.78 Å) B–B bond length. The B–Se bond length is 2.02 Å. In the second B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. There is two shorter (1.78 Å) and two longer (1.80 Å) B–B bond length. The B–Se bond length is 2.02 Å. In the third B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to five B+0.33- and one Se+0.11- atom. There is one shorter (1.77 Å) and two longer (1.78 Å) B–B bond length. The B–Se bond length is 2.01 Å. In the fourth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. There is one shorter (1.78 Å) and one longer (1.79 Å) B–B bond length. The B–Se bond length is 2.01 Å. In the fifth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. The B–B bond length is 1.78 Å. The B–Se bond length is 2.02 Å. In the sixth B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to five B+0.33- and one Se+0.11- atom. The B–Se bond length is 2.01 Å. In the seventh B+0.33- site, B+0.33- is bonded in a trigonal planar geometry to one Cs1+ and three Se+0.11- atoms. There are a spread of B–Se bond distances ranging from 1.92–2.00 Å. In the eighth B+0.33- site, B+0.33- is bonded in a trigonal planar geometry to two Cs1+ and three Se+0.11- atoms. There are a spread of B–Se bond distances ranging from 1.92–1.99 Å. In the ninth B+0.33- site, B+0.33- is bonded in a trigonal planar geometry to one Cs1+ and three Se+0.11- atoms. There are a spread of B–Se bond distances ranging from 1.92–2.00 Å. There are nine inequivalent Se+0.11- sites. In the first Se+0.11- site, Se+0.11- is bonded in a distorted water-like geometry to three Cs1+ and two B+0.33- atoms. In the second Se+0.11- site, Se+0.11- is bonded in a distorted water-like geometry to three Cs1+ and two B+0.33- atoms. In the third Se+0.11- site, Se+0.11- is bonded in a distorted L-shaped geometry to two Cs1+ and two B+0.33- atoms. In the fourth Se+0.11- site, Se+0.11- is bonded in a distorted water-like geometry to three Cs1+ and two B+0.33- atoms. In the fifth Se+0.11- site, Se+0.11- is bonded in a distorted water-like geometry to three Cs1+ and two B+0.33- atoms. In the sixth Se+0.11- site, Se+0.11- is bonded in a distorted water-like geometry to two Cs1+ and two B+0.33- atoms. In the seventh Se+0.11- site, Se+0.11- is bonded in a distorted single-bond geometry to six Cs1+ and one B+0.33- atom. In the eighth Se+0.11- site, Se+0.11- is bonded in a distorted single-bond geometry to five Cs1+ and one B+0.33- atom. In the ninth Se+0.11- site, Se+0.11- is bonded in a distorted single-bond geometry to five Cs1+ and one B+0.33- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3B3Se10 by Materials Project

Cs3B3Se10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+1.20- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–4.16 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+1.20- atoms. There are a spread of Cs–Se bond distances ranging from 3.65–4.32 Å. In the third Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to eleven Se+1.20- atoms. There are a spread of Cs–Se bond distances ranging from 3.72–4.10 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four Se+1.20- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.05–2.08 Å. In the second B3+ site, B3+ is bonded to four Se+1.20- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.05–2.11 Å. In the third B3+ site, B3+ is bonded to four Se+1.20- atoms to form corner-sharing BSe4 tetrahedra. There are three shorter (2.06 Å) and one longer (2.07 Å) B–Se bond lengths. There are ten inequivalent Se+1.20- sites. In the first Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to three Cs1+ and one B3+ atom. In the second Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to three Cs1+ and one B3+ atom. In the third Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to four Cs1+ and one B3+ atom. In the fourth Se+1.20- site, Se+1.20- is bonded in a distorted water-like geometry to three Cs1+ and two B3+ atoms. In the fifth Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to four Cs1+ and one B3+ atom. In the sixth Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to two Cs1+ and one B3+ atom. In the seventh Se+1.20- site, Se+1.20- is bonded in a distorted water-like geometry to three Cs1+ and two B3+ atoms. In the eighth Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one B3+ atom. In the ninth Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to four Cs1+ and one B3+ atom. In the tenth Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to three Cs1+ and one B3+ atom.

36 MATERIALS SCIENCE↗