cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1282464
title: Materials Data on Sc3TaO7 by Materials Project

description: Sc3TaO7 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 1.93–2.56 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Sc–O bond distances ranging from 2.11–2.16 Å. In the third Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 1.93–2.59 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ta–O bond distances ranging from 2.11–2.17 Å. In the second Ta5+ site, Ta5+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ta–O bond distances ranging from 2.12–2.16 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded to four Sc3+ atoms to form corner-sharing OSc4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Ta5+ atom. In the seventh O2- site, O2- is bonded to four Sc3+ atoms to form corner-sharing OSc4 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Ta5+ atom.
DOI: 10.17188/1282466
title: Materials Data on Yb4MgGe4 by Materials Project

description: MgYb4Ge4 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg is bonded in a distorted T-shaped geometry to three Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.77–2.90 Å. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.95–3.08 Å. In the second Yb site, Yb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.05–3.50 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to one Mg, six Yb, and one Ge atom. The Ge–Ge bond length is 2.54 Å. In the second Ge site, Ge is bonded in a 5-coordinate geometry to seven Yb and one Ge atom. The Ge–Ge bond length is 2.50 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Mg, six Yb, and one Ge atom.
DOI: 10.17188/1282467
title: Materials Data on Gd2MnS4 by Materials Project

description: MnGd2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Gd–S bond distances ranging from 2.72–3.14 Å. Mn2+ is bonded in a 4-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.58 Å) and four longer (3.20 Å) Mn–S bond lengths. S2- is bonded in a 6-coordinate geometry to four equivalent Gd3+ and two equivalent Mn2+ atoms.
DOI: 10.17188/1282468
title: Materials Data on TiPb9O11 by Materials Project

description: TiPb9O11 crystallizes in the tetragonal P4 space group. The structure is two-dimensional and consists of one TiPb9O11 sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded in a square pyramidal geometry to five O2- atoms. There is one shorter (1.76 Å) and four longer (2.00 Å) Ti–O bond length. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.41 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–2.95 Å. In the third Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Pb–O bond lengths are 2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+ and three Pb2+ atoms. In the second O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Pb2+ atoms.
DOI: 10.17188/1282469
title: Materials Data on TaAg7S6 by Materials Project

description: Ag7TaS6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra and an edgeedge with one AgS4 tetrahedra. There are a spread of Ta–S bond distances ranging from 2.27–2.35 Å. There are seven inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.66 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with three equivalent AgS4 tetrahedra and an edgeedge with one TaS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.57–2.81 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.50–2.64 Å. In the fourth Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent TaS4 tetrahedra and corners with three equivalent AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.56–2.73 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.81 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.51–3.13 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.50–2.80 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Ta5+ and four Ag1+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Ta5+ and three Ag1+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Ta5+ and two Ag1+ atoms. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to one Ta5+ and four Ag1+ atoms.
DOI: 10.17188/1282470
title: Materials Data on Co(NiS2)2 by Materials Project

description: CoNi2S4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Co4+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with six equivalent NiS4 tetrahedra, edges with two equivalent CoS6 octahedra, and edges with four equivalent NiS6 octahedra. There are two shorter (2.24 Å) and four longer (2.25 Å) Co–S bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with six equivalent CoS6 octahedra and corners with six equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are two shorter (2.17 Å) and two longer (2.19 Å) Ni–S bond lengths. In the second Ni2+ site, Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with six equivalent NiS4 tetrahedra, edges with two equivalent NiS6 octahedra, and edges with four equivalent CoS6 octahedra. There are four shorter (2.27 Å) and two longer (2.28 Å) Ni–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Co4+ and three Ni2+ atoms to form a mixture of distorted edge and corner-sharing SCoNi3 trigonal pyramids. In the second S2- site, S2- is bonded to two equivalent Co4+ and two Ni2+ atoms to form a mixture of distorted edge and corner-sharing SCo2Ni2 trigonal pyramids.
DOI: 10.17188/1282486
title: Materials Data on Tl3SiF7 by Materials Project

description: Tl3SiF7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tl–F bond distances ranging from 2.71–3.35 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to eight F1- atoms. There are a spread of Tl–F bond distances ranging from 2.70–3.39 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Tl–F bond distances ranging from 2.70–3.15 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Tl–F bond distances ranging from 2.66–2.92 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.64–3.52 Å. In the sixth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Tl–F bond distances ranging from 2.64–3.19 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Si–F bond distances ranging from 1.70–1.73 Å. In the second Si4+ site, Si4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Si–F bond distances ranging from 1.69–1.74 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded to six Tl1+ atoms to form distorted face-sharing FTl6 octahedra. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Tl1+ and one Si4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three Tl1+ and one Si4+ atom. In the fourth F1- site, F1- is bonded to six Tl1+ atoms to form distorted face-sharing FTl6 octahedra. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three Tl1+ and one Si4+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to three Tl1+ and one Si4+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to three Tl1+ and one Si4+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to two Tl1+ and one Si4+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to two Tl1+ and one Si4+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to two Tl1+ and one Si4+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to two Tl1+ and one Si4+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to two Tl1+ and one Si4+ atom. In the thirteenth F1- site, F1- is bonded in a distorted single-bond geometry to four Tl1+ and one Si4+ atom. In the fourteenth F1- site, F1- is bonded in a distorted single-bond geometry to three Tl1+ and one Si4+ atom.
DOI: 10.17188/1282487
title: Materials Data on Re6Pb5O19 by Materials Project

description: Re6Pb5O19 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Re+4.67+ sites. In the first Re+4.67+ site, Re+4.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Re–O bond distances ranging from 1.97–2.04 Å. In the second Re+4.67+ site, Re+4.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Re–O bond distances ranging from 1.94–2.04 Å. In the third Re+4.67+ site, Re+4.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Re–O bond distances ranging from 1.94–2.03 Å. In the fourth Re+4.67+ site, Re+4.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are two shorter (1.99 Å) and four longer (2.01 Å) Re–O bond lengths. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.79 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.34–2.79 Å. In the third Pb2+ site, Pb2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are two shorter (2.57 Å) and four longer (2.58 Å) Pb–O bond lengths. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Re+4.67+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Re+4.67+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Re+4.67+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Re+4.67+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Re+4.67+ and one Pb2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Re+4.67+ and two equivalent Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Re+4.67+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Re+4.67+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a tetrahedral geometry to four Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Re+4.67+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Re+4.67+ and two Pb2+ atoms.
DOI: 10.17188/1282488
title: Materials Data on Rb2U2O7 by Materials Project

description: Rb2U2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 octahedra that share corners with three UO6 octahedra and edges with six RbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Rb–O bond distances ranging from 2.79–3.10 Å. In the second Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 octahedra that share corners with three UO6 octahedra and edges with six RbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Rb–O bond distances ranging from 2.79–2.98 Å. There are three inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.87–2.71 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra and corners with six RbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are two shorter (1.90 Å) and four longer (2.22 Å) U–O bond lengths. In the third U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra and corners with six RbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are two shorter (1.90 Å) and four longer (2.22 Å) U–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three U6+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three U6+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three U6+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom.
DOI: 10.17188/1282490
title: Materials Data on Na3NO2 by Materials Project

description: Na3NO2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.33 Å) and two longer (2.62 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.30 Å) and one longer (2.68 Å) Na–O bond lengths. N1+ is bonded in an L-shaped geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent N1+ atoms. In the second O2- site, O2- is bonded to six Na1+ atoms to form corner-sharing ONa6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.
DOI: 10.17188/1282491
title: Materials Data on Tl5SnF9 by Materials Project

description: Tl5SnF9 crystallizes in the orthorhombic Pmc2_1 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 F1- atoms. There are a spread of Tl–F bond distances ranging from 2.66–3.43 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tl–F bond distances ranging from 2.68–3.39 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Tl–F bond distances ranging from 2.83–3.10 Å. Sn4+ is bonded in an octahedral geometry to six F1- atoms. There are two shorter (2.00 Å) and four longer (2.02 Å) Sn–F bond lengths. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four Tl1+ and one Sn4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four Tl1+ and one Sn4+ atom. In the third F1- site, F1- is bonded to five Tl1+ atoms to form a mixture of corner, edge, and face-sharing FTl5 square pyramids. In the fourth F1- site, F1- is bonded to five Tl1+ atoms to form a mixture of distorted corner, edge, and face-sharing FTl5 square pyramids. In the fifth F1- site, F1- is bonded to five Tl1+ atoms to form a mixture of corner and edge-sharing FTl5 square pyramids. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to four Tl1+ and one Sn4+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to four Tl1+ and one Sn4+ atom.
DOI: 10.17188/1282492
title: Materials Data on K2Fe(PS3)2 by Materials Project

description: K2Fe(PS3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.31–3.90 Å. Fe2+ is bonded in an octahedral geometry to six S2- atoms. There are two shorter (2.55 Å) and four longer (2.56 Å) Fe–S bond lengths. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.03 Å) and one longer (2.04 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Fe2+, and one P4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent K1+, one Fe2+, and one P4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent K1+, one Fe2+, and one P4+ atom.
DOI: 10.17188/1282493
title: Materials Data on Ce8U2O21 by Materials Project

description: U2Ce8O21 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a distorted body-centered cubic geometry to ten O2- atoms. There are eight shorter (2.34 Å) and two longer (2.72 Å) U–O bond lengths. In the second U6+ site, U6+ is bonded in a distorted body-centered cubic geometry to ten O2- atoms. There are eight shorter (2.34 Å) and two longer (2.72 Å) U–O bond lengths. There are three inequivalent Ce+3.75+ sites. In the first Ce+3.75+ site, Ce+3.75+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.39–2.63 Å. In the second Ce+3.75+ site, Ce+3.75+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ce–O bond lengths are 2.36 Å. In the third Ce+3.75+ site, Ce+3.75+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.32 Å) and four longer (2.34 Å) Ce–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce+3.75+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Ce+3.75+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded to two U6+, two Ce+3.75+, and one O2- atom to form OCe2U2O tetrahedra that share corners with fourteen OCe4 tetrahedra, edges with six OCe2U2O tetrahedra, and faces with three equivalent OCe2U2O tetrahedra. The O–O bond length is 2.42 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four U6+, two equivalent Ce+3.75+, and eight equivalent O2- atoms.
DOI: 10.17188/1282498
title: Materials Data on NaErF4 by Materials Project

description: NaErF4 is Fluorite-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Na–F bond lengths are 2.42 Å. Er3+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Er–F bond lengths are 2.28 Å. F1- is bonded to two equivalent Na1+ and two equivalent Er3+ atoms to form a mixture of corner and edge-sharing FNa2Er2 tetrahedra.
DOI: 10.17188/1282499
title: Materials Data on AlHO2 by Materials Project

description: AlOOH crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Al–O bond distances ranging from 1.89–2.01 Å. H1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and two equivalent H1+ atoms.