Materials Data on La4Ni12B7 by Materials Project

La4Ni12B7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent La+2.25+ sites. In the first La+2.25+ site, La+2.25+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of La–B bond distances ranging from 2.79–3.16 Å. In the second La+2.25+ site, La+2.25+ is bonded in a distorted bent 150 degrees geometry to two equivalent B3- atoms. Both La–B bond lengths are 2.75 Å. In the third La+2.25+ site, La+2.25+ is bonded in a single-bond geometry to one B3- atom. The La–B bond length is 2.80 Å. In the fourth La+2.25+ site, La+2.25+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of La–B bond distances ranging from 2.76–2.95 Å. There are eight inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a distorted rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.08–2.51 Å. In the second Ni1+ site, Ni1+ is bonded in a bent 120 degrees geometry to two B3- atoms. There are one shorter (2.06 Å) and one longer (2.08 Å) Ni–B bond lengths. In the third Ni1+ site, Ni1+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.24 Å. In the fourth Ni1+ site, Ni1+ is bonded in a water-like geometry to two B3- atoms. There are one shorter (2.14 Å) and one longer (2.16 Å) Ni–B bond lengths. In the fifth Ni1+ site, Ni1+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 1.93–2.07 Å. In the sixth Ni1+ site, Ni1+ is bonded in a distorted rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.52 Å. In the seventh Ni1+ site, Ni1+ is bonded in a distorted rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 1.98–2.12 Å. In the eighth Ni1+ site, Ni1+ is bonded in a 2-coordinate geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 1.92–2.17 Å. There are seven inequivalent B3- sites. In the first B3- site, B3- is bonded in a 6-coordinate geometry to one La+2.25+ and six Ni1+ atoms. In the second B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent La+2.25+, six Ni1+, and one B3- atom. The B–B bond length is 1.86 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent La+2.25+, six Ni1+, and one B3- atom. The B–B bond length is 1.93 Å. In the fourth B3- site, B3- is bonded in a 7-coordinate geometry to six Ni1+ and one B3- atom. The B–B bond length is 1.78 Å. In the fifth B3- site, B3- is bonded in a 8-coordinate geometry to three La+2.25+, four Ni1+, and one B3- atom. In the sixth B3- site, B3- is bonded in a 8-coordinate geometry to three La+2.25+, four Ni1+, and one B3- atom. In the seventh B3- site, B3- is bonded in a 8-coordinate geometry to three La+2.25+, four Ni1+, and one B3- atom.