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DOE OSTI2020

Materials Data on Si5Pt6 by Materials Project

Pt6Si5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 6-coordinate geometry to six Si+2.40+ atoms. There are a spread of Pt–Si bond distances ranging from 2.49–2.67 Å. In the second Pt2- site, Pt2- is bonded in a distorted rectangular see-saw-like geometry to four Si+2.40+ atoms. There are two shorter (2.43 Å) and two longer (2.48 Å) Pt–Si bond lengths. In the third Pt2- site, Pt2- is bonded to five Si+2.40+ atoms to form distorted edge-sharing PtSi5 square pyramids. There are a spread of Pt–Si bond distances ranging from 2.44–2.56 Å. In the fourth Pt2- site, Pt2- is bonded in a 6-coordinate geometry to six Si+2.40+ atoms. There are a spread of Pt–Si bond distances ranging from 2.51–2.58 Å. In the fifth Pt2- site, Pt2- is bonded in a 5-coordinate geometry to five Si+2.40+ atoms. There are a spread of Pt–Si bond distances ranging from 2.35–2.70 Å. In the sixth Pt2- site, Pt2- is bonded in a 4-coordinate geometry to five Si+2.40+ atoms. There are a spread of Pt–Si bond distances ranging from 2.36–2.90 Å. There are five inequivalent Si+2.40+ sites. In the first Si+2.40+ site, Si+2.40+ is bonded in a 7-coordinate geometry to seven Pt2- atoms. In the second Si+2.40+ site, Si+2.40+ is bonded in a 6-coordinate geometry to six Pt2- atoms. In the third Si+2.40+ site, Si+2.40+ is bonded in a 6-coordinate geometry to six Pt2- atoms. In the fourth Si+2.40+ site, Si+2.40+ is bonded in a 5-coordinate geometry to five Pt2- atoms. In the fifth Si+2.40+ site, Si+2.40+ is bonded in a 7-coordinate geometry to seven Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiGePt2 by Materials Project

Pt2NiGe crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 6-coordinate geometry to four equivalent Pt2-, four equivalent Ni2+, and four equivalent Ge2+ atoms. All Pt–Pt bond lengths are 2.80 Å. There are two shorter (2.73 Å) and two longer (2.75 Å) Pt–Ni bond lengths. There are two shorter (2.58 Å) and two longer (2.90 Å) Pt–Ge bond lengths. In the second Pt2- site, Pt2- is bonded in a 12-coordinate geometry to four equivalent Pt2-, four equivalent Ni2+, and four equivalent Ge2+ atoms. All Pt–Ni bond lengths are 2.74 Å. All Pt–Ge bond lengths are 2.69 Å. Ni2+ is bonded in a 8-coordinate geometry to eight Pt2- and two equivalent Ge2+ atoms. Both Ni–Ge bond lengths are 2.42 Å. Ge2+ is bonded in a 10-coordinate geometry to eight Pt2- and two equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgPt3 by Materials Project

Pt3Ag is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pt+0.67- is bonded to eight equivalent Pt+0.67- and four equivalent Ag2+ atoms to form PtAg4Pt8 cuboctahedra that share corners with twelve equivalent PtAg4Pt8 cuboctahedra, edges with eight equivalent AgPt12 cuboctahedra, edges with sixteen equivalent PtAg4Pt8 cuboctahedra, faces with four equivalent AgPt12 cuboctahedra, and faces with fourteen equivalent PtAg4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.83 Å. All Pt–Ag bond lengths are 2.83 Å. Ag2+ is bonded to twelve equivalent Pt+0.67- atoms to form AgPt12 cuboctahedra that share corners with twelve equivalent AgPt12 cuboctahedra, edges with twenty-four equivalent PtAg4Pt8 cuboctahedra, faces with six equivalent AgPt12 cuboctahedra, and faces with twelve equivalent PtAg4Pt8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSn3Pt by Materials Project

BaPtSn3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to five equivalent Pt and twelve Sn atoms. There are four shorter (3.91 Å) and one longer (3.93 Å) Ba–Pt bond lengths. There are a spread of Ba–Sn bond distances ranging from 3.64–3.78 Å. Pt is bonded in a 5-coordinate geometry to five equivalent Ba and five Sn atoms. There are one shorter (2.67 Å) and four longer (2.73 Å) Pt–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to four equivalent Ba, two equivalent Pt, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.10 Å. In the second Sn site, Sn is bonded in a distorted single-bond geometry to four equivalent Ba, one Pt, and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiPt2 by Materials Project

LiPt2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Li is bonded in a 12-coordinate geometry to twelve equivalent Pt atoms. All Li–Pt bond lengths are 3.09 Å. Pt is bonded to six equivalent Li and six equivalent Pt atoms to form a mixture of edge, face, and corner-sharing PtLi6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.63 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnPt3 by Materials Project

Pt3Zn is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pt+0.67- is bonded to eight equivalent Pt+0.67- and four equivalent Zn2+ atoms to form distorted PtZn4Pt8 cuboctahedra that share corners with twelve equivalent PtZn4Pt8 cuboctahedra, edges with eight equivalent ZnPt12 cuboctahedra, edges with sixteen equivalent PtZn4Pt8 cuboctahedra, faces with four equivalent ZnPt12 cuboctahedra, and faces with fourteen equivalent PtZn4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.78 Å. All Pt–Zn bond lengths are 2.78 Å. Zn2+ is bonded to twelve equivalent Pt+0.67- atoms to form ZnPt12 cuboctahedra that share corners with twelve equivalent ZnPt12 cuboctahedra, edges with twenty-four equivalent PtZn4Pt8 cuboctahedra, faces with six equivalent ZnPt12 cuboctahedra, and faces with twelve equivalent PtZn4Pt8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VPt3 by Materials Project

Pt3V is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. V2+ is bonded to twelve equivalent Pt+0.67- atoms to form VPt12 cuboctahedra that share corners with twelve equivalent VPt12 cuboctahedra, edges with twenty-four equivalent PtV4Pt8 cuboctahedra, faces with six equivalent VPt12 cuboctahedra, and faces with twelve equivalent PtV4Pt8 cuboctahedra. All V–Pt bond lengths are 2.78 Å. Pt+0.67- is bonded to four equivalent V2+ and eight equivalent Pt+0.67- atoms to form distorted PtV4Pt8 cuboctahedra that share corners with twelve equivalent PtV4Pt8 cuboctahedra, edges with eight equivalent VPt12 cuboctahedra, edges with sixteen equivalent PtV4Pt8 cuboctahedra, faces with four equivalent VPt12 cuboctahedra, and faces with fourteen equivalent PtV4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbPt2 by Materials Project

YbPt2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to twelve equivalent Pt atoms. All Yb–Pt bond lengths are 3.18 Å. Pt is bonded to six equivalent Yb and six equivalent Pt atoms to form a mixture of edge, face, and corner-sharing PtYb6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErPt2 by Materials Project

ErPt2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to twelve equivalent Pt atoms. All Er–Pt bond lengths are 3.18 Å. Pt is bonded to six equivalent Er and six equivalent Pt atoms to form a mixture of face, edge, and corner-sharing PtEr6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3B5Pt9 by Materials Project

Na3Pt9B5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 12-coordinate geometry to two equivalent Na1+ and twelve Pt2- atoms. Both Na–Na bond lengths are 2.89 Å. There are a spread of Na–Pt bond distances ranging from 2.98–3.44 Å. In the second Na1+ site, Na1+ is bonded in a 12-coordinate geometry to two Na1+ and twelve Pt2- atoms. The Na–Na bond length is 2.98 Å. There are a spread of Na–Pt bond distances ranging from 3.11–3.31 Å. There are four inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 4-coordinate geometry to four equivalent Na1+ and four B3+ atoms. There are two shorter (2.23 Å) and two longer (2.33 Å) Pt–B bond lengths. In the second Pt2- site, Pt2- is bonded in a 3-coordinate geometry to four Na1+ and three B3+ atoms. There are one shorter (2.13 Å) and two longer (2.16 Å) Pt–B bond lengths. In the third Pt2- site, Pt2- is bonded in a 3-coordinate geometry to four Na1+ and three B3+ atoms. There are a spread of Pt–B bond distances ranging from 2.10–2.19 Å. In the fourth Pt2- site, Pt2- is bonded in a 3-coordinate geometry to four Na1+ and three B3+ atoms. There are a spread of Pt–B bond distances ranging from 2.14–2.28 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a 6-coordinate geometry to six Pt2- atoms. In the second B3+ site, B3+ is bonded to six Pt2- atoms to form a mixture of distorted corner and edge-sharing BPt6 pentagonal pyramids. In the third B3+ site, B3+ is bonded in a 4-coordinate geometry to four Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba17Ho16Zn8Pt4O57 by Materials Project

Ba17Ho16Pt4Zn8O57 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 eight O atoms. There are a spread of Ba–O bond distances ranging from 2.85–2.99 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 2.75–3.27 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 2.73–3.35 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 (2.88 Å) and eight longer (2.94 Å) Ba–O bond lengths. There are four inequivalent Ho sites. In the first Ho site, Ho is bonded to seven O atoms to form distorted HoO7 pentagonal bipyramids that share corners with two equivalent ZnO5 trigonal bipyramids, edges with three HoO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Ho–O bond distances ranging from 2.28–2.40 Å. In the second Ho site, Ho is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ho–O bond distances ranging from 2.30–2.49 Å. In the third Ho site, Ho is bonded to seven O atoms to form distorted HoO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with two equivalent HoO7 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 Ho–O bond distances ranging from 2.23–2.53 Å. In the fourth Ho site, Ho is bonded to seven O atoms to form distorted HoO7 pentagonal bipyramids that share a cornercorner with one HoO7 pentagonal bipyramid, corners with two equivalent ZnO5 trigonal bipyramids, an edgeedge with one HoO7 pentagonal bipyramid, edges with two equivalent ZnO5 trigonal bipyramids, and faces with two equivalent HoO7 pentagonal bipyramids. There are a spread of Ho–O bond distances ranging from 2.29–2.44 Å. Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent HoO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, and faces with two HoO7 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 HoO7 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 HoO7 pentagonal bipyramids and edges with two equivalent HoO7 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 equivalent Ba and four equivalent Ho atoms to form OBa2Ho4 octahedra that share corners with ten OBa2Ho4 octahedra and faces with eight equivalent OBa2Ho3Zn octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded to five Ba and one Zn atom to form distorted OBa5Zn octahedra that share corners with eight OBa3HoZnPt octahedra, edges with eight OBa5Zn octahedra, and faces with two equivalent OBa3HoZnPt octahedra. The corner-sharing octahedra tilt angles range from 13–55°. In the third O site, O is bonded to four Ba, one Ho, and one Pt atom to form distorted OBa4HoPt octahedra that share corners with eight OBa3HoZnPt octahedra, edges with five OBa5Zn octahedra, and faces with two equivalent OBa3HoZnPt octahedra. The corner-sharing octahedra tilt angles range from 4–59°. In the fourth O site, O is bonded in a 6-coordinate geometry to three Ba, two Ho, and one Pt atom. In the fifth O site, O is bonded in a 4-coordinate geometry to one Ba, three Ho, and one Zn atom. In the sixth O site, O is bonded to four equivalent Ba, one Ho, and one Pt atom to form OBa4HoPt octahedra that share corners with nine OBa3HoZnPt octahedra, edges with five equivalent OBa4HoPt octahedra, and faces with two equivalent OBa3HoZnPt octahedra. The corner-sharing octahedra tilt angles range from 4–55°. In the seventh O site, O is bonded to three Ba, one Ho, one Pt, and one Zn atom to form distorted OBa3HoZnPt octahedra that share corners with eight OBa4HoZn octahedra and faces with five OBa3HoZnPt octahedra. The corner-sharing octahedra tilt angles range from 47–57°. In the eighth O site, O is bonded in a 4-coordinate geometry to two Ba, three Ho, and one Zn atom. In the ninth O site, O is bonded to four Ba, one Ho, and one Zn atom to form distorted OBa4HoZn octahedra that share corners with nine OBa3HoZnPt octahedra, edges with five OBa5Zn octahedra, and faces with two equivalent OBa2Ho3Zn octahedra. The corner-sharing octahedra tilt angles range from 4–58°. In the tenth O site, O is bonded to two Ba, three Ho, and one Zn atom to form distorted OBa2Ho3Zn octahedra that share corners with ten OBa2Ho4 octahedra, edges with two equivalent OBa2Ho3Zn octahedra, and faces with four OBa2Ho4 octahedra. The corner-sharing octahedra tilt angles range from 0–76°.

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 Tb2(GePt3)3 by Materials Project

Tb2(Pt3Ge)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tb3+ is bonded in a 11-coordinate geometry to eleven Pt2- atoms. There are a spread of Tb–Pt bond distances ranging from 2.97–3.21 Å. There are five inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 2-coordinate geometry to two equivalent Tb3+ and two equivalent Ge4+ atoms. Both Pt–Ge bond lengths are 2.49 Å. In the second Pt2- site, Pt2- is bonded in a 12-coordinate geometry to three equivalent Tb3+ and three Ge4+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.53–2.75 Å. In the third Pt2- site, Pt2- is bonded in a 12-coordinate geometry to three equivalent Tb3+ and three Ge4+ atoms. There are one shorter (2.57 Å) and two longer (2.71 Å) Pt–Ge bond lengths. In the fourth Pt2- site, Pt2- is bonded in a 2-coordinate geometry to two equivalent Tb3+ and two Ge4+ atoms. There are one shorter (2.47 Å) and one longer (2.51 Å) Pt–Ge bond lengths. In the fifth Pt2- site, Pt2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and three Ge4+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.65–2.93 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a 8-coordinate geometry to eight Pt2- atoms. In the second Ge4+ site, Ge4+ is bonded in a distorted hexagonal bipyramidal geometry to eight Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U3Si11Pt23 by Materials Project

U3Pt23Si11 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. U+3.33+ is bonded in a 8-coordinate geometry to four equivalent U+3.33+ and four equivalent Pt2- atoms. All U–U bond lengths are 2.82 Å. All U–Pt bond lengths are 3.08 Å. There are four inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 3-coordinate geometry to one U+3.33+, two equivalent Pt2-, and three Si+3.27+ atoms. Both Pt–Pt bond lengths are 3.19 Å. There are a spread of Pt–Si bond distances ranging from 2.43–2.48 Å. In the second Pt2- site, Pt2- is bonded to four Si+3.27+ atoms to form a mixture of distorted edge and corner-sharing PtSi4 tetrahedra. There are one shorter (2.28 Å) and three longer (2.51 Å) Pt–Si bond lengths. In the third Pt2- site, Pt2- is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. In the fourth Pt2- site, Pt2- is bonded to four Si+3.27+ atoms to form a mixture of edge and corner-sharing PtSi4 tetrahedra. There are one shorter (2.45 Å) and three longer (2.49 Å) Pt–Si bond lengths. There are three inequivalent Si+3.27+ sites. In the first Si+3.27+ site, Si+3.27+ is bonded in a distorted tetrahedral geometry to four Pt2- atoms. In the second Si+3.27+ site, Si+3.27+ is bonded in a body-centered cubic geometry to eight Pt2- atoms. In the third Si+3.27+ site, Si+3.27+ is bonded in a 7-coordinate geometry to seven Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2(PPt2)3 by Materials Project

Sm2(Pt2P)3 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sm+2.50+ is bonded in a 9-coordinate geometry to nine Pt2- atoms. There are a spread of Sm–Pt bond distances ranging from 3.12–3.39 Å. There are three inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 12-coordinate geometry to two equivalent Sm+2.50+, eight Pt2-, and two equivalent P+2.33+ atoms. There are a spread of Pt–Pt bond distances ranging from 2.92–3.01 Å. Both Pt–P bond lengths are 2.41 Å. In the second Pt2- site, Pt2- is bonded in a 12-coordinate geometry to two equivalent Sm+2.50+, six equivalent Pt2-, and two equivalent P+2.33+ atoms. Both Pt–P bond lengths are 2.37 Å. In the third Pt2- site, Pt2- is bonded in a 3-coordinate geometry to five equivalent Sm+2.50+ and three P+2.33+ atoms. All Pt–P bond lengths are 2.35 Å. There are two inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded in a 5-coordinate geometry to five Pt2- atoms. In the second P+2.33+ site, P+2.33+ is bonded to four equivalent Pt2- atoms to form corner-sharing PPt4 tetrahedra.

36 MATERIALS SCIENCE↗