Materials Data on Ti27CuP16 by Materials Project

Abstract

Ti27CuP16 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twenty-seven inequivalent Ti sites. In the first Ti site, Ti is bonded to five P atoms to form a mixture of distorted corner, edge, and face-sharing TiP5 trigonal bipyramids. There are a spread of Ti–P bond distances ranging from 2.48–2.54 Å. In the second Ti site, Ti is bonded to five P atoms to form a mixture of distorted corner, edge, and face-sharing TiP5 trigonal bipyramids. There are a spread of Ti–P bond distances ranging from 2.47–2.53 Å. In the third Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.43–2.57 Å. In the fourth Ti site, Ti is bonded to five P atoms to form a mixture of distorted corner, edge, and face-sharing TiP5 trigonal bipyramids. There are a spread of Ti–P bond distances ranging from 2.48–2.53 Å. In the fifth Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.53–2.75 Å. In the sixth Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.53 Å) and one longer (2.81 Å) Ti–P bond lengths. In the seventh Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.53–2.80 Å. In the eighth Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.50–2.79 Å. In the ninth Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.56–2.69 Å. In the tenth Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.54–2.72 Å. In the eleventh Ti site, Ti is bonded in a 7-coordinate geometry to two equivalent Cu and five P atoms. Both Ti–Cu bond lengths are 2.85 Å. There are four shorter (2.54 Å) and one longer (2.72 Å) Ti–P bond lengths. In the twelfth Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.54–2.71 Å. In the thirteenth Ti site, Ti is bonded to five P atoms to form a mixture of distorted corner, edge, and face-sharing TiP5 trigonal bipyramids. There are a spread of Ti–P bond distances ranging from 2.41–2.57 Å. In the fourteenth Ti site, Ti is bonded to five P atoms to form a mixture of distorted corner, edge, and face-sharing TiP5 trigonal bipyramids. There are a spread of Ti–P bond distances ranging from 2.42–2.55 Å. In the fifteenth Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.46–2.53 Å. In the sixteenth Ti site, Ti is bonded to five P atoms to form a mixture of distorted corner, edge, and face-sharing TiP5 trigonal bipyramids. There are a spread of Ti–P bond distances ranging from 2.40–2.55 Å. In the seventeenth Ti site, Ti is bonded in a distorted rectangular see-saw-like geometry to four P atoms. There are a spread of Ti–P bond distances ranging from 2.44–2.65 Å. In the eighteenth Ti site, Ti is bonded in a distorted square co-planar geometry to four P atoms. There are a spread of Ti–P bond distances ranging from 2.43–2.64 Å. In the nineteenth Ti site, Ti is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.52–3.03 Å. In the twentieth Ti site, Ti is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.52–3.01 Å. In the twenty-first Ti site, Ti is bonded in a 7-coordinate geometry to two equivalent Cu and five P atoms. Both Ti–Cu bond lengths are 2.83 Å. There are a spread of Ti–P bond distances ranging from 2.57–2.86 Å. In the twenty-second Ti site, Ti is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.52–3.01 Å. In the twenty-third Ti site, Ti is bonded in a distorted square co-planar geometry to four P atoms. There are a spread of Ti–P bond distances ranging from 2.48–2.64 Å. In the twenty-fourth Ti site, Ti is bonded in a distorted square co-planar geometry to four P atoms. There are a spread of Ti–P bond distances ranging from 2.48–2.60 Å. In the twenty-fifth Ti site, Ti is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Ti–P bond distances ranging from 2.44–2.64 Å. In the twenty-sixth Ti site, Ti is bonded in a 4-coordinate geometry to four P atoms. There are three shorter (2.45 Å) and one longer (2.65 Å) Ti–P bond lengths. In the twenty-seventh Ti site, Ti is bonded in a 4-coordinate geometry to four P atoms. There are three shorter (2.45 Å) and one longer (2.65 Å) Ti–P bond lengths. Cu is bonded in a 12-coordinate geometry to four Ti and four P atoms. There are a spread of Cu–P bond distances ranging from 2.32–2.87 Å. There are sixteen inequivalent P sites. In the first P site, P is bonded in a 8-coordinate geometry to seven Ti and one Cu atom. In the second P site, P is bonded in a 8-coordinate geometry to eight Ti atoms. In the third P site, P is bonded in a 8-coordinate geometry to eight Ti atoms. In the fourth P site, P is bonded in a 8-coordinate geometry to eight Ti atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to eight Ti and one Cu atom. In the sixth P site, P is bonded in a 9-coordinate geometry to nine Ti atoms. In the seventh P site, P is bonded in a 9-coordinate geometry to nine Ti atoms. In the eighth P site, P is bonded in a 9-coordinate geometry to nine Ti atoms. In the ninth P site, P is bonded to seven Ti atoms to form a mixture of distorted corner and edge-sharing PTi7 pentagonal bipyramids. In the tenth P site, P is bonded to seven Ti atoms to form a mixture of distorted corner and edge-sharing PTi7 pentagonal bipyramids. In the eleventh P site, P is bonded to seven Ti atoms to form a mixture of distorted corner and edge-sharing PTi7 pentagonal bipyramids. In the twelfth P site, P is bonded to seven Ti atoms to form a mixture of distorted corner and edge-sharing PTi7 pentagonal bipyramids. In the thirteenth P site, P is bonded in a 9-coordinate geometry to nine Ti atoms. In the fourteenth P site, P is bonded in a 9-coordinate geometry to nine Ti atoms. In the fifteenth P site, P is bonded in a 9-coordinate geometry to seven Ti and two equivalent Cu atoms. In the sixteenth P site, P is bonded in a 9-coordinate geometry to nine Ti atoms.