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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs3LaBr6 by Materials Project

Cs3LaBr6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.53–4.25 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.72–4.32 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.65–4.12 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of La–Br bond distances ranging from 2.94–2.97 Å. In the second La3+ site, La3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of La–Br bond distances ranging from 2.92–2.99 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Cs1+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and one La3+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one La3+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one La3+ atom. In the fifth Br1- site, Br1- is bonded in a 5-coordinate geometry to four Cs1+ and one La3+ atom. In the sixth Br1- site, Br1- is bonded in a 5-coordinate geometry to four Cs1+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3LaBr6 by Materials Project

Cs3LaBr6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.64–4.03 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.79–4.18 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.66–4.06 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of La–Br bond distances ranging from 2.94–2.98 Å. In the second La3+ site, La3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of La–Br bond distances ranging from 2.93–2.97 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four Cs1+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to four Cs1+ and one La3+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to three Cs1+ and one La3+ atom. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to four Cs1+ and one La3+ atom. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to three Cs1+ and one La3+ atom. In the sixth Br1- site, Br1- is bonded in a 5-coordinate geometry to four Cs1+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2LaBr5 by Materials Project

Cs2LaBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.64–3.98 Å. La3+ is bonded to seven Br1- atoms to form distorted edge-sharing LaBr7 pentagonal bipyramids. There are a spread of La–Br bond distances ranging from 2.98–3.11 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent Cs1+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent La3+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent Cs1+ and one La3+ atom. In the fourth Br1- site, Br1- is bonded to four equivalent Cs1+ and one La3+ atom to form distorted corner-sharing BrCs4La trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsLa2Br7 by Materials Project

CsLa2Br7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.90–4.14 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven Br1- atoms to form a mixture of distorted edge and face-sharing LaBr7 pentagonal bipyramids. There are a spread of La–Br bond distances ranging from 3.01–3.09 Å. In the second La3+ site, La3+ is bonded to seven Br1- atoms to form a mixture of distorted edge and face-sharing LaBr7 pentagonal bipyramids. There are a spread of La–Br bond distances ranging from 2.99–3.04 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two La3+ atoms. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Cs1+ and two La3+ atoms. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and two La3+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two La3+ atoms.

36 MATERIALS SCIENCE↗