Materials Data on BaCa(CoN2)2 by Materials Project

Abstract

BaCa(CoN2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.73–2.82 Å. In the second Ba2+ site, Ba2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.73–2.82 Å. In the third Ba2+ site, Ba2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.73–2.81 Å. In the fourth Ba2+ site, Ba2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.72–2.82 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted trigonal pyramidal geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.30–2.47 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted trigonal pyramidal geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.30–2.47 Å. In the third Ca2+ site, Ca2+ is bonded in a distorted trigonal pyramidal geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.29–2.47 Å. In the fourth Ca2+ site, Ca2+ is bonded in a distorted trigonal pyramidal geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.29–2.47 Å. There are eight inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded in a bent 120 degrees geometry to two N3- atoms. Both Co–N bond lengths are 1.62 Å. In the second Co4+ site, Co4+ is bonded in a bent 120 degrees geometry to two N3- atoms. Both Co–N bond lengths are 1.62 Å. In the third Co4+ site, Co4+ is bonded in a bent 120 degrees geometry to two N3- atoms. Both Co–N bond lengths are 1.62 Å. In the fourth Co4+ site, Co4+ is bonded in a bent 120 degrees geometry to two N3- atoms. Both Co–N bond lengths are 1.62 Å. In the fifth Co4+ site, Co4+ is bonded in a bent 120 degrees geometry to two N3- atoms. Both Co–N bond lengths are 1.62 Å. In the sixth Co4+ site, Co4+ is bonded in a bent 120 degrees geometry to two N3- atoms. Both Co–N bond lengths are 1.62 Å. In the seventh Co4+ site, Co4+ is bonded in a bent 120 degrees geometry to two N3- atoms. Both Co–N bond lengths are 1.62 Å. In the eighth Co4+ site, Co4+ is bonded in a bent 120 degrees geometry to two N3- atoms. Both Co–N bond lengths are 1.62 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the third N3- site, N3- is bonded in a distorted T-shaped geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the fifth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the sixth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the seventh N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the eighth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the ninth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the tenth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the eleventh N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the twelfth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the thirteenth N3- site, N3- is bonded in a distorted T-shaped geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the fourteenth N3- site, N3- is bonded in a distorted T-shaped geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the fifteenth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, one Ca2+, and one Co4+ atom. In the sixteenth N3- site, N3- is bonded in a distorted T-shaped geometry to one Ba2+, one Ca2+, and one Co4+ atom.