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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CeAsS by Materials Project

CeAsS is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to four equivalent As1- and five equivalent S2- atoms. All Ce–As bond lengths are 3.12 Å. There are four shorter (2.87 Å) and one longer (2.90 Å) Ce–S bond lengths. As1- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent As1- atoms. All As–As bond lengths are 2.79 Å. S2- is bonded to five equivalent Ce3+ atoms to form a mixture of distorted edge and corner-sharing SCe5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAsSe by Materials Project

CeAsSe is Matlockite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to four equivalent As1- and five Se2- atoms. There are two shorter (3.14 Å) and two longer (3.16 Å) Ce–As bond lengths. There are a spread of Ce–Se bond distances ranging from 2.98–3.12 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to four equivalent As1- and five Se2- atoms. There are two shorter (3.10 Å) and two longer (3.12 Å) Ce–As bond lengths. There are a spread of Ce–Se bond distances ranging from 2.96–3.10 Å. As1- is bonded in a 8-coordinate geometry to four Ce3+ and four equivalent As1- atoms. There are a spread of As–As bond distances ranging from 2.67–3.09 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Ce3+ atoms to form a mixture of distorted corner and edge-sharing SeCe5 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ce3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAsS by Materials Project

CeAsS crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to four equivalent As1- and five equivalent S2- atoms. There are a spread of Ce–As bond distances ranging from 3.15–3.21 Å. There are four shorter (2.87 Å) and one longer (2.90 Å) Ce–S bond lengths. As1- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent As1- atoms. There are a spread of As–As bond distances ranging from 2.63–2.97 Å. S2- is bonded to five equivalent Ce3+ atoms to form a mixture of distorted edge and corner-sharing SCe5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAsS by Materials Project

CeAsS is Matlockite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to four equivalent As1- and five equivalent S2- atoms. There are two shorter (3.15 Å) and two longer (3.17 Å) Ce–As bond lengths. There are four shorter (2.86 Å) and one longer (2.91 Å) Ce–S bond lengths. As1- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent As1- atoms. There are two shorter (2.68 Å) and two longer (2.89 Å) As–As bond lengths. S2- is bonded to five equivalent Ce3+ atoms to form a mixture of distorted corner and edge-sharing SCe5 trigonal bipyramids.

36 MATERIALS SCIENCE↗