cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1305430
title: Materials Data on BaYF5 by Materials Project

description: BaYF5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.57–3.12 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.57–2.94 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.63–2.87 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.23–2.56 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.21–2.40 Å. In the third Y3+ site, Y3+ is bonded to seven F1- atoms to form distorted edge-sharing YF7 pentagonal bipyramids. There are a spread of Y–F bond distances ranging from 2.18–2.38 Å. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Y3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two Y3+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to one Ba2+ and three Y3+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Y3+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two Y3+ atoms. In the ninth F1- site, F1- is bonded in a distorted water-like geometry to one Ba2+ and one Y3+ atom. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two Y3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and two Y3+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and two Y3+ atoms. In the fourteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifteenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom.
DOI: 10.17188/1305449
title: Materials Data on BaYF5 by Materials Project

description: BaYF5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ba2+ is bonded to twelve F1- atoms to form a mixture of face and corner-sharing BaF12 cuboctahedra. There are a spread of Ba–F bond distances ranging from 2.76–2.90 Å. Y3+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are seven shorter (2.32 Å) and one longer (2.33 Å) Y–F bond lengths. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms. In the fifth F1- site, F1- is bonded in a rectangular see-saw-like geometry to four equivalent Ba2+ atoms.
DOI: 10.17188/1305450
title: Materials Data on BaY3F11 by Materials Project

description: BaY3F11 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.42–3.13 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six F1- atoms to form corner-sharing YF6 octahedra. The corner-sharing octahedra tilt angles range from 6–24°. There are a spread of Y–F bond distances ranging from 2.19–2.22 Å. In the second Y3+ site, Y3+ is bonded to six F1- atoms to form corner-sharing YF6 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. There are two shorter (2.19 Å) and four longer (2.21 Å) Y–F bond lengths. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ba2+ and two equivalent Y3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ atoms. In the eighth F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the ninth F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. Both F–Y bond lengths are 2.21 Å.
DOI: 10.17188/1305452
title: Materials Data on Ba3Y2F12 by Materials Project

description: Ba3Y2F12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.59–2.90 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.59–3.14 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–2.98 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six F1- atoms to form corner-sharing YF6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Y–F bond distances ranging from 2.14–2.25 Å. In the second Y3+ site, Y3+ is bonded to six F1- atoms to form corner-sharing YF6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Y–F bond distances ranging from 2.14–2.29 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two Y3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three Ba2+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Y3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two Y3+ atoms. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Y3+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom.
DOI: 10.17188/1305453
title: Materials Data on CaZrS3 by Materials Project

description: CaZrS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.83–3.42 Å. Zr4+ is bonded to six S2- atoms to form corner-sharing ZrS6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are four shorter (2.56 Å) and two longer (2.58 Å) Zr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and two equivalent Zr4+ atoms. In the second S2- site, S2- is bonded to two equivalent Ca2+ and two equivalent Zr4+ atoms to form distorted corner-sharing SCa2Zr2 trigonal pyramids.
DOI: 10.17188/1305454
title: Materials Data on BaYF5 by Materials Project

description: BaYF5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.80 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.58–3.07 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven F1- atoms to form corner-sharing YF7 pentagonal bipyramids. There are a spread of Y–F bond distances ranging from 2.19–2.38 Å. In the second Y3+ site, Y3+ is bonded to seven F1- atoms to form distorted corner-sharing YF7 pentagonal bipyramids. There are a spread of Y–F bond distances ranging from 2.19–2.39 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two Y3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Y3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two Y3+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Y3+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Y3+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two Y3+ atoms.
DOI: 10.17188/1305455
title: Materials Data on Cd(BO2)2 by Materials Project

description: Cd(BO2)2 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.71 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.51 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Cd2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cd2+ and two equivalent B3+ atoms.
DOI: 10.17188/1305458
title: Materials Data on Sm2Ge2O7 by Materials Project

description: Sm2Ge2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sm3+ is bonded to eight O2- atoms to form distorted SmO8 hexagonal bipyramids that share edges with six equivalent SmO8 hexagonal bipyramids and edges with six equivalent GeO6 octahedra. There are two shorter (2.20 Å) and six longer (2.53 Å) Sm–O bond lengths. Ge4+ is bonded to six equivalent O2- atoms to form GeO6 octahedra that share corners with six equivalent GeO6 octahedra and edges with six equivalent SmO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. All Ge–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded to four equivalent Sm3+ atoms to form corner-sharing OSm4 tetrahedra.
DOI: 10.17188/1305459
title: Materials Data on Li2BiBO4 by Materials Project

description: Li2BBiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.45 Å. In the second Li1+ site, Li1+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.06 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.43 Å. Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.47 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one B3+ atom to form corner-sharing OLi3B tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one B3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1305460
title: Materials Data on Sm2Pb2O7 by Materials Project

description: Sm2Pb2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two equivalent PbO6 octahedra, corners with two equivalent SmO7 pentagonal bipyramids, corners with two equivalent PbO5 square pyramids, an edgeedge with one PbO6 octahedra, an edgeedge with one SmO7 pentagonal bipyramid, and an edgeedge with one PbO5 square pyramid. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of Sm–O bond distances ranging from 2.29–2.53 Å. In the second Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.44 Å. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share corners with two equivalent PbO6 octahedra, corners with two equivalent SmO7 pentagonal bipyramids, an edgeedge with one PbO6 octahedra, and an edgeedge with one SmO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Pb–O bond distances ranging from 2.15–2.23 Å. In the second Pb4+ site, Pb4+ is bonded to six O2- atoms to form distorted PbO6 octahedra that share corners with two equivalent SmO7 pentagonal bipyramids, corners with two equivalent PbO5 square pyramids, an edgeedge with one PbO6 octahedra, an edgeedge with one SmO7 pentagonal bipyramid, and an edgeedge with one PbO5 square pyramid. There are a spread of Pb–O bond distances ranging from 2.07–2.43 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Sm3+ and three Pb4+ atoms. In the second O2- site, O2- is bonded to three Sm3+ and one Pb4+ atom to form a mixture of distorted corner and edge-sharing OSm3Pb tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sm3+ and one Pb4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two Pb4+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Sm3+ and one Pb4+ atom. In the sixth O2- site, O2- is bonded to three Sm3+ and one Pb4+ atom to form a mixture of distorted corner and edge-sharing OSm3Pb trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Sm3+ and two Pb4+ atoms.
DOI: 10.17188/1305461
title: Materials Data on Na5Bi2P(CO4)4 by Materials Project

description: Na5Bi2P(CO4)4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.75 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share edges with two equivalent BiO6 octahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.74 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.76 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with two equivalent NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.32–2.46 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share edges with two equivalent NaO6 octahedra. There is two shorter (1.55 Å) and two longer (1.58 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form edge-sharing ONa3P trigonal pyramids. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom.
DOI: 10.17188/1305463
title: Materials Data on Li9Nb3P8O29 by Materials Project

description: Li9Nb3P8O29 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.47 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.14 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 72°. There is one shorter (1.80 Å) and three longer (2.16 Å) Li–O bond length. Nb3+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 2.14–2.18 Å. 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 two equivalent NbO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NbO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There is one shorter (1.50 Å) and three longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom.
DOI: 10.17188/1305464
title: Materials Data on ErLuO3 by Materials Project

description: LuErO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Lu–O bond distances ranging from 2.18–2.25 Å. Er3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are three shorter (2.20 Å) and one longer (2.35 Å) Er–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Er3+ atoms to form distorted corner-sharing OEr2Lu2 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Er3+ atom.
DOI: 10.17188/1305465
title: Materials Data on Sc2Pt2O7 by Materials Project

description: Sc2Pt2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sc3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.16 Å) and six longer (2.31 Å) Sc–O bond lengths. Pt4+ is bonded to six equivalent O2- atoms to form distorted corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Pt–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sc3+ and two equivalent Pt4+ atoms to form a mixture of edge and corner-sharing OSc2Pt2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Sc3+ atoms to form a mixture of edge and corner-sharing OSc4 tetrahedra.
DOI: 10.17188/1305466
title: Materials Data on LiCu2(SO4)3 by Materials Project

description: LiCu2(SO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.27 Å. Cu+2.50+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.00 Å) and three longer (2.08 Å) Cu–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 28–46°. There is two shorter (1.47 Å) and two longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu+2.50+, and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu+2.50+ and one S6+ atom.