cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1283110
title: Materials Data on TlPbCl3 by Materials Project

description: TlPbCl3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 2.95–3.40 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.00–3.56 Å. In the third Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.34–3.52 Å. There are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.91–3.09 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 3.06–3.13 Å. In the third Pb2+ site, Pb2+ is bonded to seven Cl1- atoms to form distorted edge-sharing PbCl7 pentagonal bipyramids. There are a spread of Pb–Cl bond distances ranging from 2.73–3.22 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.76–3.39 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.83–3.11 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Tl1+ and three Pb2+ atoms to form distorted ClTl3Pb3 octahedra that share corners with two equivalent ClTl3Pb3 octahedra, a cornercorner with one ClTl2Pb2 tetrahedra, an edgeedge with one ClTl3Pb3 octahedra, an edgeedge with one ClTl2Pb2 tetrahedra, and a faceface with one ClTl3Pb3 octahedra. The corner-sharing octahedra tilt angles range from 35–42°. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Tl1+ and two Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a T-shaped geometry to two equivalent Tl1+ and one Pb2+ atom. In the fourth Cl1- site, Cl1- is bonded in a T-shaped geometry to two equivalent Tl1+ and one Pb2+ atom. In the fifth Cl1- site, Cl1- is bonded to two equivalent Tl1+ and two Pb2+ atoms to form distorted ClTl2Pb2 tetrahedra that share corners with two equivalent ClTl3Pb3 octahedra, edges with two equivalent ClTl3Pb3 octahedra, and an edgeedge with one ClTl2Pb2 tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Tl1+ and three Pb2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Tl1+ and three Pb2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Tl1+ and three Pb2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Pb2+ atoms.
DOI: 10.17188/1283111
title: Materials Data on Cu8NO11 by Materials Project

description: Cu8NO11 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are five inequivalent Cu+2.12+ sites. In the first Cu+2.12+ site, Cu+2.12+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four CuO6 octahedra, corners with four equivalent CuO5 square pyramids, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are four shorter (2.01 Å) and two longer (2.65 Å) Cu–O bond lengths. In the second Cu+2.12+ site, Cu+2.12+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three CuO6 octahedra, corners with two equivalent CuO5 square pyramids, edges with two equivalent CuO6 octahedra, and edges with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Cu–O bond distances ranging from 1.99–2.61 Å. In the third Cu+2.12+ site, Cu+2.12+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.91 Å. In the fourth Cu+2.12+ site, Cu+2.12+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with six CuO6 octahedra, a cornercorner with one CuO5 square pyramid, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 58–67°. There are a spread of Cu–O bond distances ranging from 1.96–2.57 Å. In the fifth Cu+2.12+ site, Cu+2.12+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.91 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu+2.12+ atoms to form a mixture of distorted corner and edge-sharing OCu4 trigonal pyramids. In the second O2- site, O2- is bonded to four Cu+2.12+ atoms to form a mixture of distorted corner and edge-sharing OCu4 trigonal pyramids. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Cu+2.12+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Cu+2.12+ and one N5+ atom.
DOI: 10.17188/1283112
title: Materials Data on CaMg(SiO3)2 by Materials Project

description: CaMgSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.82 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are four shorter (2.08 Å) and two longer (2.16 Å) Mg–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–58°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Mg2+, and one Si4+ atom.
DOI: 10.17188/1283114
title: Materials Data on Y6O5F8 by Materials Project

description: Y6O5F8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Y–O bond distances ranging from 2.20–2.29 Å. There are a spread of Y–F bond distances ranging from 2.33–2.39 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.33 Å. There are a spread of Y–F bond distances ranging from 2.42–2.52 Å. In the third Y3+ site, Y3+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are two shorter (2.23 Å) and one longer (2.30 Å) Y–O bond lengths. There are a spread of Y–F bond distances ranging from 2.23–2.59 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.38 Å. There are a spread of Y–F bond distances ranging from 2.35–2.50 Å. In the fifth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.33 Å. There are a spread of Y–F bond distances ranging from 2.27–2.47 Å. In the sixth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Y–O bond distances ranging from 2.22–2.39 Å. There are a spread of Y–F bond distances ranging from 2.30–2.63 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 tetrahedra. In the third O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 tetrahedra. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 tetrahedra. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 tetrahedra. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Y3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Y3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms.
DOI: 10.17188/1283120
title: Materials Data on Sm2Th8O19 by Materials Project

description: Th8Sm2O19 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are four inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.36–2.45 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.39–2.42 Å. In the third Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Th–O bond lengths are 2.40 Å. In the fourth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Th–O bond lengths are 2.40 Å. Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.26–2.48 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the third O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the fourth O2- site, O2- is bonded to four Th4+ atoms to form OTh4 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OSm2Th2 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Sm3+ atoms to form OSm2Th2 tetrahedra that share corners with twelve OSm4 tetrahedra and edges with six OSm2Th2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Sm3+ atoms to form OSm2Th2 tetrahedra that share corners with fourteen OSm2Th2 tetrahedra and edges with five OTh4 tetrahedra. In the seventh O2- site, O2- is bonded to four equivalent Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra. In the eighth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the ninth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the tenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra.
DOI: 10.17188/1283121
title: Materials Data on Ce9SmO20 by Materials Project

description: SmCe9O20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to eight O atoms. All Sm–O bond lengths are 2.42 Å. There are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.38 Å. In the second Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.38 Å. In the third Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.38 Å. In the fourth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.37 Å. In the fifth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.37 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe3Sm tetrahedra and edges with six OCe4 tetrahedra. In the second O site, O is bonded to one Sm and three Ce atoms to form OCe3Sm tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Sm tetrahedra. In the third O site, O is bonded to one Sm and three Ce atoms to form OCe3Sm tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Sm tetrahedra. In the fourth O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the fifth O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the sixth O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Sm tetrahedra. In the seventh O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the eighth O site, O is bonded to one Sm and three Ce atoms to form OCe3Sm tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Sm tetrahedra. In the ninth O site, O is bonded to one Sm and three Ce atoms to form a mixture of corner and edge-sharing OCe3Sm tetrahedra. In the tenth O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra.
DOI: 10.17188/1283123
title: Materials Data on Ba2NF by Materials Project

description: Ba2NF is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing BaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Ba–N bond distances ranging from 2.69–2.94 Å. There are a spread of Ba–F bond distances ranging from 2.87–3.14 Å. In the second Ba2+ site, Ba2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing BaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ba–N bond distances ranging from 2.68–2.90 Å. There are a spread of Ba–F bond distances ranging from 2.87–3.14 Å. In the third Ba2+ site, Ba2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing BaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ba–N bond distances ranging from 2.69–2.89 Å. There are two shorter (2.88 Å) and one longer (3.13 Å) Ba–F bond lengths. In the fourth Ba2+ site, Ba2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing BaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ba–N bond distances ranging from 2.68–2.88 Å. There are two shorter (2.88 Å) and one longer (3.15 Å) Ba–F bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Ba2+ atoms to form NBa6 octahedra that share corners with two equivalent FBa6 octahedra, corners with four equivalent NBa6 octahedra, edges with four equivalent NBa6 octahedra, and edges with eight FBa6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second N3- site, N3- is bonded to six Ba2+ atoms to form NBa6 octahedra that share corners with two equivalent FBa6 octahedra, corners with four equivalent NBa6 octahedra, edges with four equivalent NBa6 octahedra, and edges with eight FBa6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to six Ba2+ atoms to form FBa6 octahedra that share corners with two equivalent NBa6 octahedra, corners with four equivalent FBa6 octahedra, edges with four equivalent FBa6 octahedra, and edges with eight NBa6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second F1- site, F1- is bonded to six Ba2+ atoms to form FBa6 octahedra that share corners with two equivalent NBa6 octahedra, corners with four equivalent FBa6 octahedra, edges with four equivalent FBa6 octahedra, and edges with eight NBa6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°.
DOI: 10.17188/1283126
title: Materials Data on Tb2Zr8O19 by Materials Project

description: Tb2Zr8O19 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.11–2.33 Å. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.31 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.31 Å. In the third Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.29 Å. In the fourth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.20–2.26 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OTb2Zr2 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Tb3+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OTb2Zr2 tetrahedra. In the sixth O2- site, O2- is bonded to four equivalent Tb3+ atoms to form OTb4 tetrahedra that share corners with sixteen OTb4 tetrahedra and edges with two equivalent OTb2Zr2 tetrahedra. In the seventh O2- site, O2- is bonded to two equivalent Tb3+ and two equivalent Zr4+ atoms to form OTb2Zr2 tetrahedra that share corners with fourteen OTb4 tetrahedra and edges with five OZr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the ninth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the tenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the eleventh O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra.
DOI: 10.17188/1283127
title: Materials Data on Li6Br3N by Materials Project

description: Li6NBr3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.98 Å. There are one shorter (2.71 Å) and two longer (2.72 Å) Li–Br bond lengths. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.93 Å. There are a spread of Li–Br bond distances ranging from 2.56–3.03 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.95 Å. There are one shorter (2.74 Å) and two longer (2.84 Å) Li–Br bond lengths. In the fourth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.95 Å. There are two shorter (2.70 Å) and one longer (2.79 Å) Li–Br bond lengths. In the fifth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.93 Å. There are two shorter (2.79 Å) and one longer (2.96 Å) Li–Br bond lengths. N3- is bonded to six Li1+ atoms to form NLi6 octahedra that share corners with six equivalent BrLi6 octahedra. The corner-sharing octahedra tilt angles range from 11–38°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six Li1+ atoms. In the second Br1- site, Br1- is bonded to six Li1+ atoms to form BrLi6 octahedra that share corners with six equivalent NLi6 octahedra. The corner-sharing octahedra tilt angles range from 11–38°.