Materials Data on CaTiSiO5 by Materials Project

Abstract

CaTiSiO5 is Antimony trioxide-derived structured and 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 in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.37 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.38 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.11 Å. In the second Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.12 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.70–1.93 Å. In the second Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.70–1.93 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Ti4+, and one O2- atom. The O–O bond length is 1.50 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Si4+, and one O2- atom. The O–O bond length is 1.50 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Ti4+, and one O2- atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Si4+, and one O2- atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+, one Ti4+, and one Si4+ atom.