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DOE OSTI2020

Materials Data on Ba13Dy8Zn4Pt4O37 by Materials Project

Ba13Dy8Pt4Zn4O37 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–2.95 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.27 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.16 Å. In the fourth Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with two equivalent BaO6 octahedra and corners with four equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.63 Å) and two longer (2.89 Å) Ba–O bond lengths. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with two equivalent ZnO5 trigonal bipyramids, edges with five DyO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.29–2.41 Å. In the second Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with three equivalent DyO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Dy–O bond distances ranging from 2.24–2.52 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with two equivalent DyO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, and faces with two DyO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 2.05–2.11 Å. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share a cornercorner with one BaO6 octahedra, corners with two equivalent PtO6 octahedra, corners with two equivalent DyO7 pentagonal bipyramids, and edges with three DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Zn–O bond distances ranging from 1.94–2.18 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ba2+ and one Zn2+ atom to form distorted OBa5Zn octahedra that share corners with seven OBa3DyZnPt octahedra, edges with eight OBa6 octahedra, and faces with two equivalent OBa3DyZnPt octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second O2- site, O2- is bonded to four Ba2+, one Dy3+, and one Pt4+ atom to form distorted OBa4DyPt octahedra that share corners with nine OBa4DyPt octahedra, edges with five OBa6 octahedra, and faces with two equivalent OBa3DyZnPt octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third O2- site, O2- is bonded to three Ba2+, one Dy3+, one Pt4+, and one Zn2+ atom to form a mixture of distorted face and corner-sharing OBa3DyZnPt octahedra. The corner-sharing octahedra tilt angles range from 46–61°. In the fourth O2- site, O2- is bonded to six Ba2+ atoms to form OBa6 octahedra that share corners with ten OBa6 octahedra and edges with twelve OBa4DyPt octahedra. The corner-sharing octahedra tilt angles range from 0–46°. In the fifth O2- site, O2- is bonded to four equivalent Ba2+, one Dy3+, and one Pt4+ atom to form distorted OBa4DyPt octahedra that share corners with nine OBa4DyPt octahedra, edges with five equivalent OBa4DyPt octahedra, and faces with two equivalent OBa3DyZnPt octahedra. The corner-sharing octahedra tilt angles range from 4–55°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two Dy3+, and one Pt4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, three Dy3+, and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba17Dy16Zn8Pt4O57 by Materials Project

Ba17Dy16Pt4Zn8O57 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.27 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.36 Å. In the third Ba site, Ba is bonded in a 6-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.36 Å. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.11 Å. In the fifth Ba site, Ba is bonded in a distorted q6 geometry to ten O atoms. There are two shorter (2.89 Å) and eight longer (2.95 Å) Ba–O bond lengths. There are four inequivalent Dy sites. In the first Dy site, Dy is bonded to seven O atoms to form distorted DyO7 pentagonal bipyramids that share a cornercorner with one DyO7 pentagonal bipyramid, corners with two equivalent ZnO5 trigonal bipyramids, an edgeedge with one DyO7 pentagonal bipyramid, edges with two equivalent ZnO5 trigonal bipyramids, and faces with two equivalent DyO7 pentagonal bipyramids. There are a spread of Dy–O bond distances ranging from 2.30–2.44 Å. In the second Dy site, Dy is bonded to seven O atoms to form distorted DyO7 pentagonal bipyramids that share corners with two equivalent ZnO5 trigonal bipyramids, edges with three DyO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.29–2.41 Å. In the third Dy site, Dy is bonded to seven O atoms to form distorted DyO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with two equivalent DyO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Dy–O bond distances ranging from 2.24–2.53 Å. In the fourth Dy site, Dy is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Dy–O bond distances ranging from 2.30–2.51 Å. Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent DyO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, and faces with two DyO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 2.05–2.11 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with four DyO7 pentagonal bipyramids and edges with two equivalent DyO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.99–2.16 Å. In the second Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and edges with three DyO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Zn–O bond distances ranging from 1.96–2.16 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Ba, three Dy, and one Zn atom. In the second O site, O is bonded in a 6-coordinate geometry to three Ba, two Dy, and one Pt atom. In the third O site, O is bonded to two Ba, three Dy, and one Zn atom to form distorted OBa2Dy3Zn octahedra that share corners with ten OBa4DyZn octahedra, edges with two equivalent OBa2Dy3Zn octahedra, and faces with four OBa2Dy4 octahedra. The corner-sharing octahedra tilt angles range from 0–76°. In the fourth O site, O is bonded to five Ba and one Zn atom to form distorted OBa5Zn octahedra that share corners with eight OBa3DyZnPt octahedra, edges with eight OBa4DyZn octahedra, and faces with two equivalent OBa3DyZnPt octahedra. The corner-sharing octahedra tilt angles range from 13–55°. In the fifth O site, O is bonded to four Ba, one Dy, and one Pt atom to form distorted OBa4DyPt octahedra that share corners with eight OBa3DyZnPt octahedra, edges with five OBa4DyZn octahedra, and faces with two equivalent OBa3DyZnPt octahedra. The corner-sharing octahedra tilt angles range from 4–59°. In the sixth O site, O is bonded in a 4-coordinate geometry to two Ba, three Dy, and one Zn atom. In the seventh O site, O is bonded to three Ba, one Dy, one Pt, and one Zn atom to form distorted OBa3DyZnPt octahedra that share corners with eight OBa4DyPt octahedra and faces with five OBa3DyZnPt octahedra. The corner-sharing octahedra tilt angles range from 47–57°. In the eighth O site, O is bonded to four equivalent Ba, one Dy, and one Pt atom to form OBa4DyPt octahedra that share corners with nine OBa3DyZnPt octahedra, edges with five equivalent OBa4DyPt octahedra, and faces with two equivalent OBa3DyZnPt octahedra. The corner-sharing octahedra tilt angles range from 4–56°. In the ninth O site, O is bonded to four Ba, one Dy, and one Zn atom to form distorted OBa4DyZn octahedra that share corners with nine OBa3DyZnPt octahedra, edges with five OBa5Zn octahedra, and faces with two equivalent OBa2Dy3Zn octahedra. The corner-sharing octahedra tilt angles range from 4–58°. In the tenth O site, O is bonded to two equivalent Ba and four equivalent Dy atoms to form OBa2Dy4 octahedra that share corners with ten OBa2Dy4 octahedra and faces with eight equivalent OBa2Dy3Zn octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba17Tm16Zn8Pt4O57 by Materials Project

Ba17Tm16Pt4Zn8O57 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.10 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.32 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.25 Å. In the fourth Ba site, Ba is bonded in a 10-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.85–2.97 Å. In the fifth Ba site, Ba is bonded in a distorted q6 geometry to ten O atoms. There are two shorter (2.86 Å) and eight longer (2.92 Å) Ba–O bond lengths. There are four inequivalent Tm sites. In the first Tm site, Tm is bonded to seven O atoms to form distorted TmO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with two equivalent TmO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Tm–O bond distances ranging from 2.20–2.53 Å. In the second Tm site, Tm is bonded to seven O atoms to form distorted TmO7 pentagonal bipyramids that share corners with two equivalent ZnO5 trigonal bipyramids, edges with three TmO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Tm–O bond distances ranging from 2.26–2.38 Å. In the third Tm site, Tm is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Tm–O bond distances ranging from 2.27–2.46 Å. In the fourth Tm site, Tm is bonded to seven O atoms to form distorted TmO7 pentagonal bipyramids that share a cornercorner with one TmO7 pentagonal bipyramid, corners with two equivalent ZnO5 trigonal bipyramids, an edgeedge with one TmO7 pentagonal bipyramid, edges with two equivalent ZnO5 trigonal bipyramids, and faces with two equivalent TmO7 pentagonal bipyramids. There are a spread of Tm–O bond distances ranging from 2.26–2.43 Å. Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent TmO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, and faces with two TmO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 2.05–2.11 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and edges with three TmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Zn–O bond distances ranging from 1.96–2.14 Å. In the second Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with four TmO7 pentagonal bipyramids and edges with two equivalent TmO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.98–2.15 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four equivalent Ba, one Tm, and one Pt atom to form OBa4TmPt octahedra that share corners with nine OBa3TmZnPt octahedra, edges with five equivalent OBa4TmPt octahedra, and faces with two equivalent OBa3TmZnPt octahedra. The corner-sharing octahedra tilt angles range from 4–55°. In the second O site, O is bonded in a 4-coordinate geometry to two Ba, three Tm, and one Zn atom. In the third O site, O is bonded in a 6-coordinate geometry to three Ba, two Tm, and one Pt atom. In the fourth O site, O is bonded in a 4-coordinate geometry to one Ba, three Tm, and one Zn atom. In the fifth O site, O is bonded to five Ba and one Zn atom to form distorted OBa5Zn octahedra that share corners with eight OBa5Zn octahedra, edges with eight OBa5Zn octahedra, and faces with two equivalent OBa3TmZnPt octahedra. The corner-sharing octahedra tilt angles range from 13–55°. In the sixth O site, O is bonded to three Ba, one Tm, one Pt, and one Zn atom to form a mixture of distorted corner and face-sharing OBa3TmZnPt octahedra. The corner-sharing octahedra tilt angles range from 46–58°. In the seventh O site, O is bonded to two Ba, three Tm, and one Zn atom to form distorted OBa2Tm3Zn octahedra that share corners with ten OBa5Zn octahedra, edges with two equivalent OBa2Tm3Zn octahedra, and faces with four OBa2Tm4 octahedra. The corner-sharing octahedra tilt angles range from 0–76°. In the eighth O site, O is bonded to four Ba, one Tm, and one Pt atom to form distorted OBa4TmPt octahedra that share corners with eight OBa4TmPt octahedra, edges with five OBa5Zn octahedra, and faces with two equivalent OBa3TmZnPt octahedra. The corner-sharing octahedra tilt angles range from 3–59°. In the ninth O site, O is bonded to four Ba, one Tm, and one Zn atom to form distorted OBa4TmZn octahedra that share corners with nine OBa3TmZnPt octahedra, edges with five OBa5Zn octahedra, and faces with two equivalent OBa2Tm3Zn octahedra. The corner-sharing octahedra tilt angles range from 3–58°. In the tenth O site, O is bonded to two equivalent Ba and four equivalent Tm atoms to form OBa2Tm4 octahedra that share corners with ten OBa2Tm4 octahedra and faces with eight equivalent OBa2Tm3Zn octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba17Y16Zn8Pt4O57 by Materials Project

Ba17Y16Pt4Zn8O57 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.29 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.36 Å. In the third Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.11 Å. In the fourth Ba site, Ba is bonded in a 6-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.35 Å. In the fifth Ba site, Ba is bonded in a distorted q6 geometry to ten O atoms. There are two shorter (2.89 Å) and eight longer (2.95 Å) Ba–O bond lengths. There are four inequivalent Y sites. In the first Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent ZnO5 trigonal bipyramids, edges with three YO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Y–O bond distances ranging from 2.30–2.41 Å. In the second Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with two equivalent YO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Y–O bond distances ranging from 2.24–2.54 Å. In the third Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, corners with two equivalent ZnO5 trigonal bipyramids, an edgeedge with one YO7 pentagonal bipyramid, edges with two equivalent ZnO5 trigonal bipyramids, and faces with two equivalent YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.31–2.45 Å. In the fourth Y site, Y is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Y–O bond distances ranging from 2.31–2.51 Å. Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent YO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, and faces with two YO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 2.05–2.11 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Zn–O bond distances ranging from 1.96–2.16 Å. In the second Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with four YO7 pentagonal bipyramids and edges with two equivalent YO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.99–2.17 Å. There are ten inequivalent O sites. In the first O site, O is bonded to two equivalent Ba and four equivalent Y atoms to form OBa2Y4 octahedra that share corners with ten OBa2Y4 octahedra and faces with eight equivalent OBa2Y3Zn octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded to three Ba, one Y, one Pt, and one Zn atom to form distorted OBa3YZnPt octahedra that share corners with eight OBa4YZn octahedra and faces with five OBa4YPt octahedra. The corner-sharing octahedra tilt angles range from 47–57°. In the third O site, O is bonded to five Ba and one Zn atom to form distorted OBa5Zn octahedra that share corners with eight OBa2Y3Zn octahedra, edges with eight OBa4YPt octahedra, and faces with two equivalent OBa3YZnPt octahedra. The corner-sharing octahedra tilt angles range from 13–55°. In the fourth O site, O is bonded in a 6-coordinate geometry to three Ba, two Y, and one Pt atom. In the fifth O site, O is bonded to four Ba, one Y, and one Pt atom to form distorted OBa4YPt octahedra that share corners with eight OBa2Y3Zn octahedra, edges with five OBa5Zn octahedra, and faces with two equivalent OBa3YZnPt octahedra. The corner-sharing octahedra tilt angles range from 4–59°. In the sixth O site, O is bonded in a 4-coordinate geometry to two Ba, three Y, and one Zn atom. In the seventh O site, O is bonded to two Ba, three Y, and one Zn atom to form distorted OBa2Y3Zn octahedra that share corners with ten OBa2Y3Zn octahedra, edges with two equivalent OBa2Y3Zn octahedra, and faces with four OBa2Y4 octahedra. The corner-sharing octahedra tilt angles range from 0–76°. In the eighth O site, O is bonded in a 4-coordinate geometry to two Ba, three Y, and one Zn atom. In the ninth O site, O is bonded to four Ba, one Y, and one Zn atom to form distorted OBa4YZn octahedra that share corners with nine OBa2Y3Zn octahedra, edges with five OBa5Zn octahedra, and faces with two equivalent OBa2Y3Zn octahedra. The corner-sharing octahedra tilt angles range from 4–58°. In the tenth O site, O is bonded to four equivalent Ba, one Y, and one Pt atom to form OBa4YPt octahedra that share corners with nine OBa4YPt octahedra, edges with five equivalent OBa4YPt octahedra, and faces with two equivalent OBa3YZnPt octahedra. The corner-sharing octahedra tilt angles range from 4–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba17Er16Zn8Pt4O57 by Materials Project

Ba17Er16Pt4Zn8O57 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.10 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.26 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.34 Å. In the fourth Ba site, Ba is bonded in a 6-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.33 Å. In the fifth Ba site, Ba is bonded in a distorted q6 geometry to ten O atoms. There are two shorter (2.87 Å) and eight longer (2.93 Å) Ba–O bond lengths. There are four inequivalent Er sites. In the first Er site, Er is bonded to seven O atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent ZnO5 trigonal bipyramids, edges with three ErO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Er–O bond distances ranging from 2.27–2.39 Å. In the second Er site, Er is bonded to seven O atoms to form distorted ErO7 pentagonal bipyramids that share a cornercorner with one ErO7 pentagonal bipyramid, corners with two equivalent ZnO5 trigonal bipyramids, an edgeedge with one ErO7 pentagonal bipyramid, edges with two equivalent ZnO5 trigonal bipyramids, and faces with two equivalent ErO7 pentagonal bipyramids. There are a spread of Er–O bond distances ranging from 2.28–2.43 Å. In the third Er site, Er is bonded to seven O atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with two equivalent ErO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Er–O bond distances ranging from 2.22–2.53 Å. In the fourth Er site, Er is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Er–O bond distances ranging from 2.29–2.47 Å. Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent ErO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, and faces with two ErO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 2.05–2.11 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and edges with three ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Zn–O bond distances ranging from 1.96–2.15 Å. In the second Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with four ErO7 pentagonal bipyramids and edges with two equivalent ErO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.98–2.16 Å. There are ten inequivalent O sites. In the first O site, O is bonded to two Ba, three Er, and one Zn atom to form distorted OBa2Er3Zn octahedra that share corners with ten OBa4ErZn octahedra, edges with two equivalent OBa2Er3Zn octahedra, and faces with four OBa2Er4 octahedra. The corner-sharing octahedra tilt angles range from 0–76°. In the second O site, O is bonded to three Ba, one Er, one Pt, and one Zn atom to form distorted OBa3ErZnPt octahedra that share corners with eight OBa4ErZn octahedra and faces with five OBa5Zn octahedra. The corner-sharing octahedra tilt angles range from 47–58°. In the third O site, O is bonded in a 4-coordinate geometry to two Ba, three Er, and one Zn atom. In the fourth O site, O is bonded to four Ba, one Er, and one Pt atom to form distorted OBa4ErPt octahedra that share corners with eight OBa4ErZn octahedra, edges with five OBa4ErZn octahedra, and faces with two equivalent OBa3ErZnPt octahedra. The corner-sharing octahedra tilt angles range from 3–59°. In the fifth O site, O is bonded in a 6-coordinate geometry to three Ba, two Er, and one Pt atom. In the sixth O site, O is bonded to four Ba, one Er, and one Zn atom to form distorted OBa4ErZn octahedra that share corners with nine OBa4ErZn octahedra, edges with five OBa5Zn octahedra, and faces with two equivalent OBa2Er3Zn octahedra. The corner-sharing octahedra tilt angles range from 3–58°. In the seventh O site, O is bonded in a 4-coordinate geometry to two Ba, three Er, and one Zn atom. In the eighth O site, O is bonded to five Ba and one Zn atom to form distorted OBa5Zn octahedra that share corners with eight OBa5Zn octahedra, edges with eight OBa4ErZn octahedra, and faces with two equivalent OBa3ErZnPt octahedra. The corner-sharing octahedra tilt angles range from 13–55°. In the ninth O site, O is bonded to four equivalent Ba, one Er, and one Pt atom to form OBa4ErPt octahedra that share corners with nine OBa4ErPt octahedra, edges with five equivalent OBa4ErPt octahedra, and faces with two equivalent OBa3ErZnPt octahedra. The corner-sharing octahedra tilt angles range from 4–55°. In the tenth O site, O is bonded to two equivalent Ba and four equivalent Er atoms to form OBa2Er4 octahedra that share corners with ten OBa2Er4 octahedra and faces with eight equivalent OBa2Er3Zn octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Eu2ZnPtO8 by Materials Project

Ba2Eu2PtZnO8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.38 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.34 Å. There are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, a cornercorner with one EuO7 pentagonal bipyramid, edges with three equivalent EuO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Eu–O bond distances ranging from 2.35–2.46 Å. In the second Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share a cornercorner with one EuO7 pentagonal bipyramid, corners with two equivalent ZnO5 trigonal bipyramids, edges with five EuO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Eu–O bond distances ranging from 2.35–2.50 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with two equivalent EuO7 pentagonal bipyramids, corners with three equivalent ZnO5 trigonal bipyramids, and faces with two EuO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 2.03–2.07 Å. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with three equivalent PtO6 octahedra, corners with two equivalent EuO7 pentagonal bipyramids, and edges with three EuO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Zn–O bond distances ranging from 1.98–2.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+, one Pt4+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two Eu3+, and one Pt4+ atom. In the third O2- site, O2- is bonded to three Ba2+, two Eu3+, and one Pt4+ atom to form distorted OBa3Eu2Pt octahedra that share corners with eight OBa3Eu2Pt octahedra and faces with two equivalent OBa3EuZnPt octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, three Eu3+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded to three Ba2+, one Eu3+, one Pt4+, and one Zn2+ atom to form distorted OBa3EuZnPt octahedra that share corners with five OBa3Eu2Pt octahedra, an edgeedge with one OBa3EuZnPt octahedra, and faces with three OBa3Eu2Pt octahedra. The corner-sharing octahedra tilt angles range from 54–64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Co4PtClO13 by Materials Project

Ba5Co4PtO13Cl crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.66–2.95 Å. The Ba–Cl bond length is 3.03 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.70–2.99 Å. The Ba–Cl bond length is 3.03 Å. In the third Ba2+ site, Ba2+ is bonded to nine O2- and three equivalent Cl1- atoms to form distorted BaCl3O9 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, edges with six equivalent BaCl3O9 cuboctahedra, edges with six CoO4 tetrahedra, a faceface with one CoO6 octahedra, and a faceface with one PtO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.96–3.37 Å. There are two shorter (3.35 Å) and one longer (3.36 Å) Ba–Cl bond lengths. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaCl3O9 cuboctahedra, corners with three equivalent PtO6 octahedra, faces with six CoO6 octahedra, and a faceface with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Ba–O bond distances ranging from 2.91–3.22 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–2.95 Å. There are four inequivalent Co+2.75+ sites. In the first Co+2.75+ site, Co+2.75+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with three equivalent BaCl3O9 cuboctahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–12°. There is two shorter (1.81 Å) and two longer (1.88 Å) Co–O bond length. In the second Co+2.75+ site, Co+2.75+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent PtO6 octahedra, a cornercorner with one CoO4 tetrahedra, and edges with three equivalent BaCl3O9 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.84 Å) and three longer (1.85 Å) Co–O bond length. In the third Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO4 tetrahedra, faces with four BaCl3O9 cuboctahedra, and a faceface with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.98–2.13 Å. In the fourth Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form CoO6 octahedra that share faces with three equivalent BaO12 cuboctahedra, a faceface with one CoO6 octahedra, and a faceface with one PtO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–2.07 Å. Pt6+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CoO4 tetrahedra, a faceface with one BaCl3O9 cuboctahedra, and a faceface with one CoO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.03–2.05 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+2.75+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+2.75+ atoms. In the third O2- site, O2- is bonded in a linear geometry to three equivalent Ba2+, two Co+2.75+, and three equivalent Cl1- atoms. There are one shorter (3.35 Å) and two longer (3.36 Å) O–Cl bond lengths. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Co+2.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Co+2.75+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Co+2.75+, and one Pt6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Co+2.75+, and one Pt6+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Co+2.75+, and one Pt6+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Co+2.75+, and one Pt6+ atom. Cl1- is bonded in a 8-coordinate geometry to five Ba2+ and three equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Lu2CuPtO8 by Materials Project

Ba2Lu2PtCuO8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.37 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.24 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share a cornercorner with one LuO7 pentagonal bipyramid, corners with two equivalent CuO5 square pyramids, edges with five LuO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one PtO6 octahedra. There are a spread of Lu–O bond distances ranging from 2.25–2.40 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, a cornercorner with one LuO7 pentagonal bipyramid, edges with three equivalent LuO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Lu–O bond distances ranging from 2.21–2.46 Å. Pt5+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with two equivalent LuO7 pentagonal bipyramids, corners with three equivalent CuO5 square pyramids, and faces with two LuO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 2.04–2.09 Å. Cu1+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with three equivalent PtO6 octahedra, corners with two equivalent LuO7 pentagonal bipyramids, and edges with three LuO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Cu–O bond distances ranging from 2.00–2.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+, one Lu3+, one Pt5+, and one Cu1+ atom to form a mixture of distorted edge, corner, and face-sharing OBa3LuCuPt octahedra. The corner-sharing octahedra tilt angles range from 54–68°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, three Lu3+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Pt5+, and one Cu1+ atom. In the fourth O2- site, O2- is bonded to three Ba2+, two Lu3+, and one Pt5+ atom to form a mixture of distorted corner and face-sharing OBa3Lu2Pt octahedra. The corner-sharing octahedra tilt angles range from 3–68°. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+, two Lu3+, and one Pt5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Ho2CuPtO8 by Materials Project

Ba2Ho2PtCuO8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.39 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.25 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share a cornercorner with one HoO7 pentagonal bipyramid, corners with two equivalent CuO5 square pyramids, edges with five HoO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one PtO6 octahedra. There are a spread of Ho–O bond distances ranging from 2.29–2.42 Å. In the second Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, a cornercorner with one HoO7 pentagonal bipyramid, edges with three equivalent HoO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ho–O bond distances ranging from 2.25–2.45 Å. Pt5+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with two equivalent HoO7 pentagonal bipyramids, corners with three equivalent CuO5 square pyramids, and faces with two HoO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 2.04–2.11 Å. Cu1+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with three equivalent PtO6 octahedra, corners with two equivalent HoO7 pentagonal bipyramids, and edges with three HoO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Cu–O bond distances ranging from 2.00–2.15 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+, one Ho3+, one Pt5+, and one Cu1+ atom to form a mixture of distorted edge, corner, and face-sharing OBa3HoCuPt octahedra. The corner-sharing octahedra tilt angles range from 55–68°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, three Ho3+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Pt5+, and one Cu1+ atom. In the fourth O2- site, O2- is bonded to three Ba2+, two Ho3+, and one Pt5+ atom to form a mixture of distorted corner and face-sharing OBa3Ho2Pt octahedra. The corner-sharing octahedra tilt angles range from 2–68°. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+, two Ho3+, and one Pt5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Er2CuPtO8 by Materials Project

Er2Ba2CuPtO8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.38 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.24 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share a cornercorner with one ErO7 pentagonal bipyramid, corners with two equivalent CuO5 square pyramids, edges with five ErO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one PtO6 octahedra. There are a spread of Er–O bond distances ranging from 2.28–2.41 Å. In the second Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, a cornercorner with one ErO7 pentagonal bipyramid, edges with three equivalent ErO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Er–O bond distances ranging from 2.24–2.45 Å. Pt5+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with two equivalent ErO7 pentagonal bipyramids, corners with three equivalent CuO5 square pyramids, and faces with two ErO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 2.04–2.10 Å. Cu1+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with three equivalent PtO6 octahedra, corners with two equivalent ErO7 pentagonal bipyramids, and edges with three ErO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Cu–O bond distances ranging from 2.00–2.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+, one Er3+, one Pt5+, and one Cu1+ atom to form a mixture of distorted face, edge, and corner-sharing OBa3ErCuPt octahedra. The corner-sharing octahedra tilt angles range from 55–68°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, three Er3+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Pt5+, and one Cu1+ atom. In the fourth O2- site, O2- is bonded to three Ba2+, two Er3+, and one Pt5+ atom to form a mixture of distorted face and corner-sharing OBa3Er2Pt octahedra. The corner-sharing octahedra tilt angles range from 2–68°. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+, two Er3+, and one Pt5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba20Ru11PtO48 by Materials Project

Ba20Ru11PtO48 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twenty inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.13 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.14 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.15 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.13 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.01 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.01 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.01 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.01 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.28 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.32 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.27 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.29 Å. In the thirteenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.03 Å. In the fourteenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.55–3.04 Å. In the fifteenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–3.02 Å. In the sixteenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–3.04 Å. In the seventeenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with three RuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, a faceface with one PtO6 octahedra, and faces with five RuO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Ba–O bond distances ranging from 2.76–3.24 Å. In the eighteenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with three RuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Ba–O bond distances ranging from 2.74–3.19 Å. In the nineteenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with three RuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, faces with two equivalent PtO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Ba–O bond distances ranging from 2.76–3.18 Å. In the twentieth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with three RuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Ba–O bond distances ranging from 2.74–3.19 Å. There are eleven inequivalent Ru+4.91+ sites. In the first Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, and a faceface with one PtO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.90–2.16 Å. In the second Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.92–2.11 Å. In the third Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.91–2.12 Å. In the fourth Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.91–2.12 Å. In the fifth Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one PtO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.89–2.15 Å. In the sixth Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.90–2.11 Å. In the seventh Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.90–2.12 Å. In the eighth Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.90–2.12 Å. In the ninth Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share faces with three BaO12 cuboctahedra and faces with two RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 2.01–2.05 Å. In the tenth Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share faces with three BaO12 cuboctahedra and faces with two RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 2.02–2.04 Å. In the eleventh Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share faces with three BaO12 cuboctahedra and faces with two RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 2.01–2.05 Å. Pt2+ is bonded to six O2- atoms to form PtO6 octahedra that share faces with three BaO12 cuboctahedra and faces with two RuO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.03–2.07 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru+4.91+, and one Pt2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru+4.91+, and one Pt2+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru+4.91+, and one Pt2+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru+4.91+, and one Pt2+ atom. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to five Ba2+ and one Ru+4.91+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to five Ba2+ and one Ru+4.91+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to five Ba2+ and one Ru+4.91+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to five Ba2+ and one Ru+4.91+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+4.91+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Tm2CuPtO8 by Materials Project

Ba2Tm2PtCuO8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.38 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.24 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share a cornercorner with one TmO7 pentagonal bipyramid, corners with two equivalent CuO5 square pyramids, edges with five TmO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one PtO6 octahedra. There are a spread of Tm–O bond distances ranging from 2.27–2.40 Å. In the second Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, a cornercorner with one TmO7 pentagonal bipyramid, edges with three equivalent TmO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Tm–O bond distances ranging from 2.22–2.45 Å. Pt5+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with two equivalent TmO7 pentagonal bipyramids, corners with three equivalent CuO5 square pyramids, and faces with two TmO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 2.04–2.10 Å. Cu1+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with three equivalent PtO6 octahedra, corners with two equivalent TmO7 pentagonal bipyramids, and edges with three TmO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Cu–O bond distances ranging from 2.00–2.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+, one Tm3+, one Pt5+, and one Cu1+ atom to form a mixture of distorted edge, face, and corner-sharing OBa3TmCuPt octahedra. The corner-sharing octahedra tilt angles range from 55–68°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, three Tm3+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Pt5+, and one Cu1+ atom. In the fourth O2- site, O2- is bonded to three Ba2+, two Tm3+, and one Pt5+ atom to form a mixture of distorted face and corner-sharing OBa3Tm2Pt octahedra. The corner-sharing octahedra tilt angles range from 2–68°. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+, two Tm3+, and one Pt5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2PtO3 by Materials Project

Na2PtO3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent PtO6 octahedra, corners with four equivalent NaO6 octahedra, edges with five equivalent PtO6 octahedra, and edges with seven equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Na–O bond distances ranging from 2.26–2.51 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with two equivalent PtO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent PtO6 octahedra, and edges with ten equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are four shorter (2.06 Å) and two longer (2.23 Å) Pt–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Pt4+ atoms to form a mixture of edge and corner-sharing ONa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Pt4+ atoms to form a mixture of distorted edge and corner-sharing ONa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–19°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2PtO7 by Materials Project

PtP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pt4+ sites. In the first Pt4+ site, Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Pt–O bond distances ranging from 2.01–2.03 Å. In the second Pt4+ site, Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six PO4 tetrahedra. There are two shorter (2.02 Å) and four longer (2.03 Å) Pt–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three PtO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three PtO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There is three shorter (1.54 Å) and one longer (1.61 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pt4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pt4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pt4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pt4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pt4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pt4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2PtO4 by Materials Project

Zn2PtO4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six equivalent ZnO4 tetrahedra, edges with two equivalent PtO6 octahedra, and edges with four equivalent ZnO6 octahedra. There are two shorter (2.05 Å) and four longer (2.06 Å) Pt–O bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with six equivalent PtO6 octahedra and corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are two shorter (1.97 Å) and two longer (2.10 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four equivalent PtO6 octahedra. There are four shorter (2.08 Å) and two longer (2.22 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Pt4+ and three Zn2+ atoms to form a mixture of distorted corner and edge-sharing OZn3Pt trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Pt4+ and two Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4PtO4 by Materials Project

Na4PtO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with three equivalent PtO6 octahedra, and edges with four equivalent NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 14°. There are three shorter (2.29 Å) and two longer (2.53 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.36 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with four equivalent NaO5 trigonal bipyramids, edges with two equivalent PtO6 octahedra, and edges with six equivalent NaO5 trigonal bipyramids. There are four shorter (2.11 Å) and two longer (2.12 Å) Pt–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Pt4+ atom to form a mixture of corner and edge-sharing ONa5Pt octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Pt4+ atoms to form a mixture of distorted corner and edge-sharing ONa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(PtO2)3 by Materials Project

CdPt3O6 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Pt+3.33+ sites. In the first Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with two equivalent PtO6 octahedra, edges with four equivalent CdO8 hexagonal bipyramids, and edges with two equivalent PtO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.04 Å) and four longer (2.07 Å) Pt–O bond lengths. In the second Pt+3.33+ site, Pt+3.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.01 Å. Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share edges with two equivalent CdO8 hexagonal bipyramids and edges with eight equivalent PtO6 octahedra. There are four shorter (2.33 Å) and four longer (2.53 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Pt+3.33+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing OCdPt3 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Pt+3.33+ and two equivalent Cd2+ atoms to form a mixture of distorted edge and corner-sharing OCd2Pt2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8PtO6 by Materials Project

Li8PtO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, edges with three equivalent PtO6 octahedra, and edges with six equivalent LiO4 tetrahedra. There are three shorter (2.13 Å) and three longer (2.37 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with two equivalent PtO6 octahedra, corners with four equivalent LiO6 octahedra, corners with six equivalent LiO4 tetrahedra, an edgeedge with one PtO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–60°. There are a spread of Li–O bond distances ranging from 1.90–2.06 Å. Pt4+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent LiO4 tetrahedra. All Pt–O bond lengths are 2.09 Å. O2- is bonded in a 7-coordinate geometry to six Li1+ and one Pt4+ atom.

36 MATERIALS SCIENCE↗