Materials Data on Ti20(Sb3Se)3 by Materials Project

Abstract

Ti20(Sb3Se)3 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are thirteen inequivalent Ti sites. In the first Ti site, Ti is bonded in a 5-coordinate geometry to four Sb and one Se atom. There are three shorter (2.79 Å) and one longer (2.80 Å) Ti–Sb bond lengths. The Ti–Se bond length is 2.69 Å. In the second Ti site, Ti is bonded in a 5-coordinate geometry to four Sb and one Se atom. There are two shorter (2.79 Å) and two longer (2.93 Å) Ti–Sb bond lengths. The Ti–Se bond length is 2.54 Å. In the third Ti site, Ti is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Ti–Sb bond distances ranging from 2.72–2.91 Å. In the fourth Ti site, Ti is bonded in a 6-coordinate geometry to four Sb and two equivalent Se atoms. There are a spread of Ti–Sb bond distances ranging from 2.80–2.86 Å. There are one shorter (2.58 Å) and one longer (3.00 Å) Ti–Se bond lengths. In the fifth Ti site, Ti is bonded in a 2-coordinate geometry to three Sb and two Se atoms. There are a spread of Ti–Sb bond distances ranging from 2.90–2.96 Å. There are one shorter (2.62 Å) and one longer (2.64 Å) Ti–Se bond lengths. In the sixth Ti site, Ti is bonded in a 5-coordinate geometry to four Sb and one Se atom. There are a spread of Ti–Sb bond distances ranging from 2.76–2.91 Å. The Ti–Se bond length is 2.60 Å. In the seventh Ti site, Ti is bonded to four Sb and one Se atom to form distorted face-sharing TiSb4Se square pyramids. There are two shorter (2.78 Å) and two longer (2.80 Å) Ti–Sb bond lengths. The Ti–Se bond length is 2.70 Å. In the eighth Ti site, Ti is bonded to five Sb atoms to form distorted face-sharing TiSb5 square pyramids. There are a spread of Ti–Sb bond distances ranging from 2.79–2.81 Å. In the ninth Ti site, Ti is bonded in a 5-coordinate geometry to four Sb and one Se atom. There are a spread of Ti–Sb bond distances ranging from 2.79–2.92 Å. The Ti–Se bond length is 2.56 Å. In the tenth Ti site, Ti is bonded to five Sb and one Se atom to form distorted face-sharing TiSb5Se octahedra. There are a spread of Ti–Sb bond distances ranging from 2.79–2.83 Å. The Ti–Se bond length is 2.76 Å. In the eleventh Ti site, Ti is bonded in a 6-coordinate geometry to five Sb and one Se atom. There are a spread of Ti–Sb bond distances ranging from 2.80–3.00 Å. The Ti–Se bond length is 2.60 Å. In the twelfth Ti site, Ti is bonded in a 2-coordinate geometry to three Sb and two Se atoms. There are two shorter (2.89 Å) and one longer (2.96 Å) Ti–Sb bond lengths. There are one shorter (2.62 Å) and one longer (2.64 Å) Ti–Se bond lengths. In the thirteenth Ti site, Ti is bonded in a 5-coordinate geometry to four Sb and one Se atom. There are a spread of Ti–Sb bond distances ranging from 2.76–2.95 Å. The Ti–Se bond length is 2.60 Å. There are five inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to nine Ti atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to nine Ti atoms. In the third Sb site, Sb is bonded in a 9-coordinate geometry to nine Ti atoms. In the fourth Sb site, Sb is bonded in a 9-coordinate geometry to nine Ti atoms. In the fifth Sb site, Sb is bonded in a 8-coordinate geometry to eight Ti atoms. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 8-coordinate geometry to eight Ti atoms. In the second Se site, Se is bonded in a 8-coordinate geometry to eight Ti atoms.