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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La2B3Cl by Materials Project

La2B3Cl crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent La2+ sites. In the first La2+ site, La2+ is bonded in a 7-coordinate geometry to four B1- and three Cl1- atoms. All La–B bond lengths are 2.70 Å. There are one shorter (3.17 Å) and two longer (3.21 Å) La–Cl bond lengths. In the second La2+ site, La2+ is bonded in a 9-coordinate geometry to six B1- and three equivalent Cl1- atoms. All La–B bond lengths are 2.73 Å. All La–Cl bond lengths are 3.15 Å. There are four inequivalent B1- sites. In the first B1- site, B1- is bonded to four equivalent La2+ and three B1- atoms to form a mixture of distorted edge and face-sharing BLa4B3 pentagonal bipyramids. There is two shorter (1.66 Å) and one longer (1.68 Å) B–B bond length. In the second B1- site, B1- is bonded to four equivalent La2+ and three B1- atoms to form a mixture of distorted edge and face-sharing BLa4B3 pentagonal bipyramids. There is two shorter (1.66 Å) and one longer (1.67 Å) B–B bond length. In the third B1- site, B1- is bonded in a 3-coordinate geometry to two equivalent La2+ and three B1- atoms. Both B–B bond lengths are 1.87 Å. In the fourth B1- site, B1- is bonded in a 3-coordinate geometry to two equivalent La2+ and three B1- atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six La2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six equivalent La2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4B4Cl5 by Materials Project

La4B4Cl5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La+2.75+ sites. In the first La+2.75+ site, La+2.75+ is bonded in a 9-coordinate geometry to four B+1.50- and five Cl1- atoms. There are a spread of La–B bond distances ranging from 2.65–2.81 Å. There are a spread of La–Cl bond distances ranging from 2.96–3.08 Å. In the second La+2.75+ site, La+2.75+ is bonded in a 8-coordinate geometry to four B+1.50- and four Cl1- atoms. There are two shorter (2.66 Å) and two longer (2.69 Å) La–B bond lengths. There are one shorter (3.06 Å) and three longer (3.24 Å) La–Cl bond lengths. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 7-coordinate geometry to four La+2.75+ and three B+1.50- atoms. There is two shorter (1.67 Å) and one longer (1.98 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 7-coordinate geometry to four La+2.75+ and three B+1.50- atoms. The B–B bond length is 1.59 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three La+2.75+ atoms. In the second Cl1- site, Cl1- is bonded in a square co-planar geometry to four equivalent La+2.75+ atoms. In the third Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four La+2.75+ atoms.

36 MATERIALS SCIENCE↗