cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1290601
title: Materials Data on CdSeO4 by Materials Project

description: CdSeO4 is Zircon-like structured and crystallizes in the monoclinic P2_1/c 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 2.40–2.60 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.68 Å) and one longer (1.69 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one Se6+ atom.
DOI: 10.21227/s30t-8452
title: Dataset of a Certain LNG Terminal

description: This dataset contains the corresponding data of a certain LNG terminal.
DOI: 10.17188/1290602
title: Materials Data on LuTa3O9 by Materials Project

description: LuTa3O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.24–2.49 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 33–51°. There are a spread of Ta–O bond distances ranging from 1.95–2.05 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of Ta–O bond distances ranging from 1.86–2.18 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Lu3+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Lu3+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1290603
title: Materials Data on YAlO3 by Materials Project

description: YAlO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.59 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.58 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.78 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–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 two equivalent Y3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to three Y3+ and one Al3+ atom to form a mixture of distorted corner and edge-sharing OY3Al tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Y3+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Al3+ atom.
DOI: 10.17188/1290604
title: Materials Data on CaPrO3 by Materials Project

description: CaPrO3 is Ilmenite-like structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.68 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.69 Å. Pr4+ is bonded to six O2- atoms to form corner-sharing PrO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Pr–O bond distances ranging from 2.38–2.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent Pr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Pr4+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent Pr4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Pr4+ atoms.
DOI: 10.17188/1290605
title: Materials Data on Gd3InO6 by Materials Project

description: Gd3InO6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Gd3+ is bonded to six O2- atoms to form distorted GdO6 pentagonal pyramids that share corners with two InO6 octahedra, corners with four equivalent GdO6 pentagonal pyramids, edges with two InO6 octahedra, and edges with four equivalent GdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of Gd–O bond distances ranging from 2.27–2.39 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent GdO6 pentagonal pyramids and edges with six equivalent GdO6 pentagonal pyramids. All In–O bond lengths are 2.24 Å. In the second In3+ site, In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent GdO6 pentagonal pyramids and edges with six equivalent GdO6 pentagonal pyramids. All In–O bond lengths are 2.20 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Gd3+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OGd3In trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Gd3+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OGd3In trigonal pyramids.
DOI: 10.17188/1290606
title: Materials Data on Li4Bi2O5 by Materials Project

description: Li4Bi2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.94–2.37 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.11 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 2.00–2.23 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.83 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–2.46 Å. In the second Bi3+ site, Bi3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.15 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Bi3+ atom. In the second O2- site, O2- is bonded to two Li1+ and two Bi3+ atoms to form distorted corner-sharing OLi2Bi2 trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded to four Li1+ and one Bi3+ atom to form distorted OLi4Bi trigonal bipyramids that share corners with three equivalent OLi2Bi2 trigonal pyramids and an edgeedge with one OLi4Bi trigonal bipyramid. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1290607
title: Materials Data on NaBi5O8 by Materials Project

description: NaBi5O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.87 Å. There are five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.33 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.70 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.82 Å. In the fourth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.50 Å. In the fifth Bi3+ site, Bi3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.43 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Na1+ and two Bi3+ atoms to form edge-sharing ONa2Bi2 tetrahedra. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Na1+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms.
DOI: 10.17188/1290608
title: Materials Data on YbPrO2 by Materials Project

description: YbPrO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Yb is bonded to six O atoms to form YbO6 octahedra that share corners with two equivalent PrO6 octahedra, corners with four equivalent YbO6 octahedra, edges with four equivalent YbO6 octahedra, and edges with eight equivalent PrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.37 Å) and four longer (2.47 Å) Yb–O bond lengths. Pr is bonded to six O atoms to form PrO6 octahedra that share corners with two equivalent YbO6 octahedra, corners with four equivalent PrO6 octahedra, edges with four equivalent PrO6 octahedra, and edges with eight equivalent YbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are four shorter (2.47 Å) and two longer (2.57 Å) Pr–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded to three equivalent Yb and three equivalent Pr atoms to form a mixture of edge and corner-sharing OYb3Pr3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O site, O is bonded to three equivalent Yb and three equivalent Pr atoms to form a mixture of edge and corner-sharing OYb3Pr3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are one shorter (2.37 Å) and two longer (2.47 Å) O–Yb bond lengths. There are two shorter (2.47 Å) and one longer (2.57 Å) O–Pr bond lengths. In the third O site, O is bonded to three equivalent Yb and three equivalent Pr atoms to form a mixture of edge and corner-sharing OYb3Pr3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are one shorter (2.37 Å) and two longer (2.47 Å) O–Yb bond lengths. There are two shorter (2.47 Å) and one longer (2.57 Å) O–Pr bond lengths. In the fourth O site, O is bonded to three equivalent Yb and three equivalent Pr atoms to form a mixture of edge and corner-sharing OYb3Pr3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.
DOI: 10.17188/1290609
title: Materials Data on Lu2Nb2O7 by Materials Project

description: Lu2Nb2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Lu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.22 Å) and six longer (2.38 Å) Lu–O bond lengths. Nb4+ is bonded to six equivalent O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Nb–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Nb4+ atoms to form a mixture of distorted corner and edge-sharing OLu2Nb2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Lu3+ atoms to form a mixture of corner and edge-sharing OLu4 tetrahedra.
DOI: 10.17188/1290610
title: Materials Data on Ba2CaI6 by Materials Project

description: Ba2CaI6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.48–3.93 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.47–3.91 Å. Ca2+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Ca–I bond distances ranging from 3.11–3.16 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one Ca2+ atom. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one Ca2+ atom. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one Ca2+ atom. In the sixth I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Ca2+ atom.
DOI: 10.17188/1290611
title: Materials Data on Rb3Sn4Au by Materials Project

description: Rb3AuSn4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 12-coordinate geometry to two equivalent Au and two equivalent Sn atoms. Both Rb–Au bond lengths are 3.90 Å. Both Rb–Sn bond lengths are 3.67 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to three Sn atoms. There are one shorter (3.57 Å) and two longer (3.70 Å) Rb–Sn bond lengths. Au is bonded in a 6-coordinate geometry to two equivalent Rb and four Sn atoms. There are two shorter (2.79 Å) and two longer (2.80 Å) Au–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to three Rb and one Au atom. In the second Sn site, Sn is bonded in a 2-coordinate geometry to one Rb and one Au atom.
DOI: 10.17188/1290612
title: Materials Data on Lu3AlO6 by Materials Project

description: Lu3AlO6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form distorted LuO6 pentagonal pyramids that share corners with two AlO6 octahedra, corners with four equivalent LuO6 pentagonal pyramids, edges with two AlO6 octahedra, and edges with four equivalent LuO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Lu–O bond distances ranging from 2.16–2.28 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent LuO6 pentagonal pyramids and edges with six equivalent LuO6 pentagonal pyramids. All Al–O bond lengths are 1.98 Å. In the second Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent LuO6 pentagonal pyramids and edges with six equivalent LuO6 pentagonal pyramids. All Al–O bond lengths are 1.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Lu3+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLu3Al trigonal pyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to three equivalent Lu3+ and one Al3+ atom.
DOI: 10.17188/1290613
title: Materials Data on BaLaI5 by Materials Project

description: BaLaI5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are a spread of Ba–I bond distances ranging from 3.63–4.21 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are a spread of Ba–I bond distances ranging from 3.63–4.19 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.27–3.45 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.27–3.44 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two La3+ atoms. In the second I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent La3+ atoms. In the fourth I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two La3+ atoms. In the sixth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two La3+ atoms. In the seventh I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the eighth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent La3+ atoms. In the ninth I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the tenth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two La3+ atoms.
DOI: 10.17188/1290614
title: Materials Data on Rb4PbO4 by Materials Project

description: Rb4PbO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted RbO4 trigonal pyramids that share corners with four equivalent PbO4 tetrahedra, corners with two equivalent RbO5 trigonal bipyramids, and edges with two equivalent RbO4 trigonal pyramids. There are a spread of Rb–O bond distances ranging from 2.80–2.84 Å. In the second Rb1+ site, Rb1+ is bonded to five O2- atoms to form distorted RbO5 trigonal bipyramids that share corners with three equivalent PbO4 tetrahedra, corners with two equivalent RbO4 trigonal pyramids, an edgeedge with one PbO4 tetrahedra, and edges with two equivalent RbO5 trigonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.77–3.10 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.36 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.16 Å. Pb4+ is bonded to four O2- atoms to form PbO4 tetrahedra that share corners with three equivalent RbO5 trigonal bipyramids, corners with four equivalent RbO4 trigonal pyramids, and an edgeedge with one RbO5 trigonal bipyramid. There are a spread of Pb–O bond distances ranging from 2.11–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Rb1+ and one Pb4+ atom. In the second O2- site, O2- is bonded to five Rb1+ and one Pb4+ atom to form a mixture of edge and corner-sharing ORb5Pb octahedra. The corner-sharing octahedra tilt angles range from 12–32°. In the third O2- site, O2- is bonded to five Rb1+ and one Pb4+ atom to form a mixture of distorted edge and corner-sharing ORb5Pb octahedra. The corner-sharing octahedra tilt angles range from 20–21°. In the fourth O2- site, O2- is bonded to five Rb1+ and one Pb4+ atom to form a mixture of distorted edge and corner-sharing ORb5Pb octahedra. The corner-sharing octahedra tilt angles range from 12–32°.
DOI: 10.17188/1290615
title: Materials Data on ScH3(ClO5)2 by Materials Project

description: ScH3(O5Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one ScH3(O5Cl)2 sheet oriented in the (-1, 0, 2) direction. Sc is bonded to six O atoms to form ScO6 octahedra that share corners with three ClO4 tetrahedra and an edgeedge with one ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.04–2.20 Å. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Sc and two H atoms. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Sc and one Cl atom. The O–Cl bond length is 1.53 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sc and one H atom. In the seventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Sc and one Cl atom. The O–Cl bond length is 1.49 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Sc and one Cl atom. The O–Cl bond length is 1.48 Å. In the tenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one ScO6 octahedra. The corner-sharing octahedral tilt angles are 33°. In the second Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with two equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 37–45°.