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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CeAgAs2 by Materials Project

CeAgAs2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are three shorter (3.04 Å) and five longer (3.05 Å) Ce–As bond lengths. Ag1+ is bonded in a 8-coordinate geometry to four equivalent Ag1+ and four equivalent As2- atoms. All Ag–Ag bond lengths are 2.90 Å. There are a spread of Ag–As bond distances ranging from 2.79–2.84 Å. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Ag1+ atoms. In the second As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent As2- atoms. All As–As bond lengths are 2.90 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAgAs2 by Materials Project

CeAgAs2 crystallizes in the orthorhombic Pma2 space group. The structure is three-dimensional. there are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are four shorter (3.03 Å) and four longer (3.07 Å) Ce–As bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ce–As bond distances ranging from 3.02–3.06 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ce–As bond distances ranging from 3.04–3.12 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ce–As bond distances ranging from 3.04–3.11 Å. There are five inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.88–2.91 Å. There are two shorter (2.78 Å) and two longer (2.79 Å) Ag–As bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.88–2.91 Å. There are two shorter (2.78 Å) and two longer (2.79 Å) Ag–As bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. Both Ag–Ag bond lengths are 2.89 Å. There are two shorter (2.78 Å) and two longer (2.79 Å) Ag–As bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. Both Ag–Ag bond lengths are 2.89 Å. There are two shorter (2.78 Å) and two longer (2.79 Å) Ag–As bond lengths. In the fifth Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. There are one shorter (2.88 Å) and one longer (2.91 Å) Ag–Ag bond lengths. There are two shorter (2.78 Å) and two longer (2.79 Å) Ag–As bond lengths. There are six inequivalent As2- sites. In the first As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms. In the second As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms. In the third As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms. In the fourth As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ atoms. In the fifth As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ atoms. In the sixth As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAgAs2 by Materials Project

CeAgAs2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ce–As bond distances ranging from 3.02–3.07 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ce–As bond distances ranging from 3.02–3.07 Å. There are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. There are one shorter (2.88 Å) and three longer (2.89 Å) Ag–Ag bond lengths. There are two shorter (2.79 Å) and two longer (2.81 Å) Ag–As bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. There are one shorter (2.88 Å) and three longer (2.89 Å) Ag–Ag bond lengths. There are two shorter (2.79 Å) and two longer (2.81 Å) Ag–As bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. There are one shorter (2.88 Å) and one longer (2.89 Å) Ag–Ag bond lengths. There are two shorter (2.79 Å) and two longer (2.81 Å) Ag–As bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. There are one shorter (2.88 Å) and one longer (2.89 Å) Ag–Ag bond lengths. There are two shorter (2.79 Å) and two longer (2.81 Å) Ag–As bond lengths. In the fifth Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. Both Ag–Ag bond lengths are 2.89 Å. There are two shorter (2.79 Å) and two longer (2.81 Å) Ag–As bond lengths. In the sixth Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. Both Ag–Ag bond lengths are 2.89 Å. There are two shorter (2.79 Å) and two longer (2.81 Å) Ag–As bond lengths. In the seventh Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. There are two shorter (2.79 Å) and two longer (2.81 Å) Ag–As bond lengths. In the eighth Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. There are two shorter (2.79 Å) and two longer (2.81 Å) Ag–As bond lengths. There are three inequivalent As2- sites. In the first As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms. In the second As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms. In the third As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four equivalent As2- atoms. There are a spread of As–As bond distances ranging from 2.86–2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAgAs2 by Materials Project

CeAgAs2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ce–As bond distances ranging from 3.01–3.04 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ce–As bond distances ranging from 3.00–3.03 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ce–As bond distances ranging from 3.03–3.09 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ce–As bond distances ranging from 3.03–3.08 Å. In the fifth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ce–As bond distances ranging from 3.03–3.08 Å. In the sixth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ce–As bond distances ranging from 3.01–3.04 Å. In the seventh Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ce–As bond distances ranging from 3.02–3.08 Å. In the eighth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ce–As bond distances ranging from 3.01–3.04 Å. There are seven inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.87–2.91 Å. There are two shorter (2.78 Å) and two longer (2.80 Å) Ag–As bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.87–2.91 Å. There are a spread of Ag–As bond distances ranging from 2.78–2.81 Å. In the third Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. Both Ag–Ag bond lengths are 2.91 Å. All Ag–As bond lengths are 2.79 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. There are one shorter (2.87 Å) and one longer (2.89 Å) Ag–Ag bond lengths. There are a spread of Ag–As bond distances ranging from 2.78–2.81 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. There are one shorter (2.87 Å) and one longer (2.89 Å) Ag–Ag bond lengths. There are two shorter (2.78 Å) and two longer (2.80 Å) Ag–As bond lengths. In the sixth Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. Both Ag–Ag bond lengths are 2.91 Å. There are two shorter (2.79 Å) and two longer (2.80 Å) Ag–As bond lengths. In the seventh Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. All Ag–As bond lengths are 2.79 Å. There are twelve inequivalent As2- sites. In the first As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms. In the second As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms. In the third As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms. In the fourth As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four As2- atoms. There are a spread of As–As bond distances ranging from 2.69–3.08 Å. In the fifth As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four As2- atoms. There are a spread of As–As bond distances ranging from 2.68–3.09 Å. In the sixth As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms. In the seventh As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four As2- atoms. There are one shorter (2.84 Å) and one longer (2.98 Å) As–As bond lengths. In the eighth As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four As2- atoms. There are one shorter (2.84 Å) and one longer (2.97 Å) As–As bond lengths. In the ninth As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms. In the tenth As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms. In the eleventh As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms. In the twelfth As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms.

36 MATERIALS SCIENCE↗