DOI: 10.17188/1284720
title: Materials Data on CaTa2Ga2(CuO4)3 by Materials Project

description: CaTa2Ga2(CuO4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share faces with four TaO6 octahedra and faces with four GaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.53–2.77 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share faces with four TaO6 octahedra and faces with four GaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.63–2.67 Å. There are six inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with four TaO6 octahedra, and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. There is two shorter (1.98 Å) and four longer (2.00 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five GaO6 octahedra, and faces with two CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Ta–O bond distances ranging from 1.96–2.07 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four GaO6 octahedra, and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are four shorter (1.99 Å) and two longer (2.01 Å) Ta–O bond lengths. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six GaO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ta–O bond lengths. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six GaO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ta–O bond lengths. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six GaO6 octahedra and faces with two CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Ta–O bond distances ranging from 1.99–2.01 Å. There are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is three shorter (1.99 Å) and one longer (2.00 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.03 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.99 Å) and two longer (2.00 Å) Cu–O bond length. In the fourth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.99 Å. In the fifth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.00 Å. In the sixth Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.03 Å. There are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six TaO6 octahedra and faces with two CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are two shorter (2.01 Å) and four longer (2.02 Å) Ga–O bond lengths. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ga–O bond lengths. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four GaO6 octahedra, and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Ga–O bond distances ranging from 2.01–2.05 Å. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one GaO6 octahedra, corners with five TaO6 octahedra, and faces with two CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Ga–O bond distances ranging from 1.96–2.06 Å. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with four TaO6 octahedra, and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ga–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two Ta5+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Ta5+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Cu2+, and two Ga3+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Cu2+, and two Ga3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom.