cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1264970
title: Materials Data on Cu4Se3O10 by Materials Project

description: Cu4Se3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.40 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.32 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.30 Å. In the fourth Cu2+ site, Cu2+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.40 Å. There are three inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.76 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.79 Å. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.75 Å) Se–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded to four Cu2+ atoms to form edge-sharing OCu4 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom.
DOI: 10.17188/1264971
title: Materials Data on KUVO6 by Materials Project

description: KUVO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.47 Å. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two equivalent VO5 trigonal bipyramids, an edgeedge with one UO7 pentagonal bipyramid, and edges with two equivalent VO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 1.83–2.39 Å. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.64–1.95 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent U6+, and one V5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent K1+ and one U6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U6+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one U6+, and two equivalent V5+ atoms.
DOI: 10.17188/1264973
title: Materials Data on BaMn4O8 by Materials Project

description: BaMn4O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. All Ba–O bond lengths are 2.88 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mn–O bond distances ranging from 1.89–2.10 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mn–O bond distances ranging from 1.89–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Mn+3.50+ atoms.
DOI: 10.17188/1264975
title: Materials Data on Al2Si2H4O9 by Materials Project

description: Al2Si2O5(OH)4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Al2Si2O5(OH)4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two SiO4 tetrahedra and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.07 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two SiO4 tetrahedra and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.05 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one H1+ atom.
DOI: 10.17188/1264976
title: Materials Data on VS4 by Materials Project

description: VS4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two VS4 ribbons oriented in the (1, 0, 1) direction. V4+ is bonded to eight S1- atoms to form distorted face-sharing VS8 hexagonal bipyramids. There are a spread of V–S bond distances ranging from 2.39–2.55 Å. There are four inequivalent S1- sites. In the first S1- site, S1- is bonded in a 2-coordinate geometry to two equivalent V4+ and one S1- atom. The S–S bond length is 2.03 Å. In the second S1- site, S1- is bonded in a 2-coordinate geometry to two equivalent V4+ and one S1- atom. In the third S1- site, S1- is bonded in a 3-coordinate geometry to two equivalent V4+ and one S1- atom. The S–S bond length is 2.02 Å. In the fourth S1- site, S1- is bonded in a 3-coordinate geometry to two equivalent V4+ and one S1- atom.
DOI: 10.17188/1264977
title: Materials Data on Ge4PbO9 by Materials Project

description: PbGe4O9 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.67–3.23 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There is two shorter (1.79 Å) and two longer (1.81 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. There is three shorter (1.89 Å) and three longer (1.90 Å) Ge–O bond length. In the fourth Ge4+ site, Ge4+ is bonded to six equivalent O2- atoms to form corner-sharing GeO6 octahedra. All Ge–O bond lengths are 1.93 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb2+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Pb2+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb2+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pb2+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pb2+ and two Ge4+ atoms.
DOI: 10.17188/1264978
title: Materials Data on EuCd(BO2)5 by Materials Project

description: EuCd(BO2)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Eu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.40–2.85 Å. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.24–2.49 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Eu3+ and one B3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Eu3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Eu3+, two equivalent Cd2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Eu3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Eu3+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Eu3+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Eu3+, one Cd2+, and two B3+ atoms.
DOI: 10.17188/1264979
title: Materials Data on Nb3SI7 by Materials Project

description: Nb3SI7 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Nb3SI7 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to one S2- and five I1- atoms to form a mixture of face and corner-sharing NbSI5 octahedra. The corner-sharing octahedral tilt angles are 50°. The Nb–S bond length is 2.44 Å. There are a spread of Nb–I bond distances ranging from 2.83–3.04 Å. In the second Nb3+ site, Nb3+ is bonded to one S2- and five I1- atoms to form a mixture of face and corner-sharing NbSI5 octahedra. The corner-sharing octahedral tilt angles are 51°. The Nb–S bond length is 2.44 Å. There are a spread of Nb–I bond distances ranging from 2.82–3.04 Å. In the third Nb3+ site, Nb3+ is bonded to one S2- and five I1- atoms to form a mixture of edge and face-sharing NbSI5 octahedra. The Nb–S bond length is 2.43 Å. There are a spread of Nb–I bond distances ranging from 2.84–2.98 Å. S2- is bonded in a 3-coordinate geometry to three Nb3+ atoms. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Nb3+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to two equivalent Nb3+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Nb3+ atoms. In the fourth I1- site, I1- is bonded in a 5-coordinate geometry to two Nb3+ atoms. In the fifth I1- site, I1- is bonded in a 5-coordinate geometry to three Nb3+ atoms. In the sixth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two equivalent Nb3+ atoms. In the seventh I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two equivalent Nb3+ atoms.
DOI: 10.17188/1264980
title: Materials Data on Ba2Mg3F10 by Materials Project

description: Ba2Mg3F10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.63–3.18 Å. In the second Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form distorted BaF12 cuboctahedra that share corners with four equivalent BaF12 cuboctahedra, corners with two equivalent MgF6 octahedra, an edgeedge with one BaF12 cuboctahedra, edges with two equivalent MgF6 octahedra, and faces with five MgF6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ba–F bond distances ranging from 2.76–3.08 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with two equivalent BaF12 cuboctahedra, corners with three MgF6 octahedra, an edgeedge with one MgF6 octahedra, and faces with two equivalent BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–50°. There are a spread of Mg–F bond distances ranging from 1.96–2.14 Å. In the second Mg2+ site, Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with five MgF6 octahedra and faces with three equivalent BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–50°. There are a spread of Mg–F bond distances ranging from 1.97–2.07 Å. In the third Mg2+ site, Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with four MgF6 octahedra, edges with two equivalent BaF12 cuboctahedra, and edges with two equivalent MgF6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mg–F bond distances ranging from 2.00–2.04 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four Ba2+ and one Mg2+ atom. In the second F1- site, F1- is bonded in a distorted L-shaped geometry to one Ba2+ and two equivalent Mg2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Mg2+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to four Ba2+ and two equivalent Mg2+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Mg2+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Mg2+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mg2+ atoms. In the eighth F1- site, F1- is bonded in a distorted linear geometry to three Ba2+ and two Mg2+ atoms.
DOI: 10.17188/1264981
title: Materials Data on Hg9(AsO4)4 by Materials Project

description: Hg9(AsO4)4 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.21–2.87 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.27–2.92 Å. In the third Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.27–2.60 Å. There are two inequivalent As+3.50+ sites. In the first As+3.50+ site, As+3.50+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. In the second As+3.50+ site, As+3.50+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.70 Å) and three longer (1.75 Å) As–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one As+3.50+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one As+3.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Hg2+ and one As+3.50+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one As+3.50+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one As+3.50+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Hg2+ and one As+3.50+ atom.
DOI: 10.17188/1264982
title: Materials Data on RbHo(PO3)4 by Materials Project

description: RbHo(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.42 Å. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.29–2.45 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Ho3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Ho3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Ho3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Ho3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Ho3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Ho3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Ho3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two P5+ atoms.