cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1653895
title: Materials Data on Ti4Fe2O by Materials Project

description: Fe2Ti4O crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a bent 150 degrees geometry to four Fe and two equivalent O atoms. There are two shorter (2.73 Å) and two longer (3.06 Å) Ti–Fe bond lengths. Both Ti–O bond lengths are 2.14 Å. In the second Ti site, Ti is bonded in a bent 150 degrees geometry to four Fe and two equivalent O atoms. There are two shorter (3.05 Å) and two longer (3.06 Å) Ti–Fe bond lengths. Both Ti–O bond lengths are 2.16 Å. In the third Ti site, Ti is bonded in a distorted trigonal non-coplanar geometry to three equivalent Fe atoms. All Ti–Fe bond lengths are 2.55 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to nine Ti and three equivalent Fe atoms to form distorted FeTi9Fe3 cuboctahedra that share corners with three equivalent FeTi6Fe6 cuboctahedra, edges with six equivalent OTi6 octahedra, and faces with ten FeTi9Fe3 cuboctahedra. All Fe–Fe bond lengths are 2.50 Å. In the second Fe site, Fe is bonded to six Ti and six Fe atoms to form distorted FeTi6Fe6 cuboctahedra that share corners with six FeTi9Fe3 cuboctahedra, corners with three equivalent OTi6 octahedra, faces with seven FeTi9Fe3 cuboctahedra, and faces with three equivalent OTi6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Fe–Fe bond lengths are 2.76 Å. O is bonded to six Ti atoms to form OTi6 octahedra that share corners with three equivalent FeTi6Fe6 cuboctahedra, corners with six equivalent OTi6 octahedra, edges with six equivalent FeTi9Fe3 cuboctahedra, and faces with three equivalent FeTi6Fe6 cuboctahedra. The corner-sharing octahedral tilt angles are 35°.
DOI: 10.17188/1653897
title: Materials Data on Ca51W12N56O3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1653898
title: Materials Data on TiCoN2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1653899
title: Materials Data on Mn5SnO8 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1653900
title: Materials Data on PuMg3 by Materials Project

description: Mg3Pu is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Pu atoms. All Mg–Mg bond lengths are 3.12 Å. All Mg–Pu bond lengths are 3.12 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six equivalent Pu atoms. All Mg–Pu bond lengths are 3.60 Å. Pu is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.
DOI: 10.17188/1653902
title: Materials Data on Rb2InGe4As7 by Materials Project

description: Rb2InGe4As7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine As3- atoms. There are a spread of Rb–As bond distances ranging from 3.77–3.96 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are a spread of Rb–As bond distances ranging from 3.58–3.94 Å. In3+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are one shorter (2.69 Å) and two longer (2.72 Å) In–As bond lengths. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four As3- atoms to form corner-sharing GeAs4 tetrahedra. There are a spread of Ge–As bond distances ranging from 2.50–2.55 Å. In the second Ge4+ site, Ge4+ is bonded to four As3- atoms to form corner-sharing GeAs4 tetrahedra. There are a spread of Ge–As bond distances ranging from 2.48–2.55 Å. In the third Ge4+ site, Ge4+ is bonded in a bent 120 degrees geometry to two equivalent As3- atoms. Both Ge–As bond lengths are 2.49 Å. In the fourth Ge4+ site, Ge4+ is bonded to four As3- atoms to form corner-sharing GeAs4 tetrahedra. There are a spread of Ge–As bond distances ranging from 2.47–2.58 Å. There are seven inequivalent As3- sites. In the first As3- site, As3- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Ge4+ atoms. In the second As3- site, As3- is bonded to two equivalent Rb1+, one In3+, and two equivalent Ge4+ atoms to form distorted edge-sharing AsRb2InGe2 square pyramids. In the third As3- site, As3- is bonded in a 5-coordinate geometry to two equivalent Rb1+, two equivalent In3+, and one Ge4+ atom. In the fourth As3- site, As3- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Ge4+ atoms. In the fifth As3- site, As3- is bonded in a 3-coordinate geometry to three Rb1+ and three Ge4+ atoms. In the sixth As3- site, As3- is bonded in a 1-coordinate geometry to three Rb1+, one Ge4+, and two equivalent As3- atoms. Both As–As bond lengths are 2.51 Å. In the seventh As3- site, As3- is bonded in a 6-coordinate geometry to three Rb1+, one Ge4+, and two equivalent As3- atoms.
DOI: 10.17188/1653903
title: Materials Data on K4MgV6O16 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1653904
title: Materials Data on GaAsO4 by Materials Project

description: GaAsO4 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra. All Ga–O bond lengths are 1.86 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent GaO4 tetrahedra. All As–O bond lengths are 1.72 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one As5+ atom.
DOI: 10.17188/1653905
title: Materials Data on Mg7VFeMo15O56 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1653908
title: Materials Data on AlVCr2 by Materials Project

description: VCr2Al crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two VCr2Al ribbons oriented in the (0, 1, 0) direction. V is bonded in a linear geometry to two equivalent Cr atoms. Both V–Cr bond lengths are 2.81 Å. Cr is bonded in a linear geometry to one V and one Al atom. The Cr–Al bond length is 2.63 Å. Al is bonded in a linear geometry to two equivalent Cr atoms.
DOI: 10.17188/1653909
title: Materials Data on LiHo2Ag2(WO4)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1653910
title: Materials Data on SrNd2Ti4O12 by Materials Project

description: SrNd2Ti4O12 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with six NdO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.75 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with twelve NdO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.73–2.77 Å. In the second Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with twelve NdO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.74–2.78 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with four NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Ti–O bond distances ranging from 1.88–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with four NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ti–O bond distances ranging from 1.92–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Nd3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, two Nd3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nd3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, two Nd3+, and two equivalent Ti4+ atoms.
DOI: 10.17188/1653911
title: Materials Data on TbB4W by Materials Project

description: TbWB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Tb3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Tb–B bond distances ranging from 2.69–2.83 Å. W3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of W–B bond distances ranging from 2.37–2.41 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tb3+, two equivalent W3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.82–1.88 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tb3+, two equivalent W3+, and three B+1.50- atoms. Both B–B bond lengths are 1.79 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Tb3+, four equivalent W3+, and three B+1.50- atoms. There is one shorter (1.76 Å) and one longer (1.79 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tb3+, two equivalent W3+, and three B+1.50- atoms.
DOI: 10.17188/1653913
title: Materials Data on Sm(PIr)2 by Materials Project

description: SmIr2P2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to eight Ir and eight P atoms. There are four shorter (3.19 Å) and four longer (3.24 Å) Sm–Ir bond lengths. There are four shorter (3.12 Å) and four longer (3.15 Å) Sm–P bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Sm and four equivalent P atoms to form a mixture of distorted edge and face-sharing IrSm4P4 cuboctahedra. All Ir–P bond lengths are 2.48 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Sm and five P atoms. There are four shorter (2.35 Å) and one longer (2.37 Å) Ir–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 8-coordinate geometry to four equivalent Sm and four equivalent Ir atoms. In the second P site, P is bonded in a 9-coordinate geometry to four equivalent Sm and five Ir atoms.
DOI: 10.17188/1653914
title: Materials Data on LiCoP2O7 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1653915
title: Materials Data on Pd3I by Materials Project

description: Pd3I is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to eight Pd and four equivalent I atoms to form distorted PdPd8I4 cuboctahedra that share corners with twelve equivalent PdPd8I4 cuboctahedra, edges with eight equivalent IPd12 cuboctahedra, edges with sixteen PdPd8I4 cuboctahedra, faces with four equivalent IPd12 cuboctahedra, and faces with fourteen PdPd8I4 cuboctahedra. There are four shorter (2.89 Å) and four longer (3.04 Å) Pd–Pd bond lengths. All Pd–I bond lengths are 2.89 Å. In the second Pd site, Pd is bonded to eight equivalent Pd and four equivalent I atoms to form PdPd8I4 cuboctahedra that share corners with four equivalent PdPd8I4 cuboctahedra, corners with eight equivalent IPd12 cuboctahedra, edges with twenty-four PdPd8I4 cuboctahedra, faces with six equivalent IPd12 cuboctahedra, and faces with twelve PdPd8I4 cuboctahedra. All Pd–I bond lengths are 3.04 Å. I is bonded to twelve Pd atoms to form IPd12 cuboctahedra that share corners with four equivalent IPd12 cuboctahedra, corners with eight equivalent PdPd8I4 cuboctahedra, edges with eight equivalent IPd12 cuboctahedra, edges with sixteen equivalent PdPd8I4 cuboctahedra, faces with four equivalent IPd12 cuboctahedra, and faces with fourteen PdPd8I4 cuboctahedra.
DOI: 10.17188/1653916
title: Materials Data on Mg5Ti by Materials Project

description: Mg5Ti crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eight equivalent TiMg10Ti2 cuboctahedra, edges with ten MgMg8Ti4 cuboctahedra, faces with two equivalent TiMg10Ti2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.22 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with four equivalent TiMg10Ti2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with four equivalent TiMg10Ti2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.13 Å. All Mg–Ti bond lengths are 3.11 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with six equivalent TiMg10Ti2 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are two shorter (3.11 Å) and four longer (3.13 Å) Mg–Mg bond lengths. Both Mg–Ti bond lengths are 3.10 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with six equivalent TiMg10Ti2 cuboctahedra, corners with twelve MgMg10Ti2 cuboctahedra, edges with three equivalent TiMg10Ti2 cuboctahedra, edges with fifteen MgMg8Ti4 cuboctahedra, faces with two equivalent TiMg10Ti2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are two shorter (3.11 Å) and two longer (3.27 Å) Mg–Mg bond lengths. Both Mg–Ti bond lengths are 3.10 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with six equivalent TiMg10Ti2 cuboctahedra, corners with twelve MgMg10Ti2 cuboctahedra, edges with three equivalent TiMg10Ti2 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, faces with two equivalent TiMg10Ti2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. Both Mg–Ti bond lengths are 3.09 Å. Ti is bonded to ten Mg and two equivalent Ti atoms to form TiMg10Ti2 cuboctahedra that share corners with six equivalent TiMg10Ti2 cuboctahedra, corners with twelve MgMg10Ti2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with four equivalent TiMg10Ti2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Ti–Ti bond lengths are 3.11 Å.
DOI: 10.17188/1653917
title: Materials Data on UNbO5 by Materials Project

description: UNbO5 crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. U5+ is bonded to seven O2- atoms to form UO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of U–O bond distances ranging from 2.08–2.44 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–33°. There are a spread of Nb–O bond distances ranging from 1.79–2.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U5+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one U5+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms.
DOI: 10.17188/1653918
title: Materials Data on Cr2CoH20N6ClO8 by Materials Project

description: (Cr2O7)2(Co(NH3)6)2(H2O)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four azane;cobalt molecules, four hydrochloric acid molecules, four water molecules, and four Cr2O7 clusters. In each Cr2O7 cluster, there are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.80 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.79 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr6+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom.
DOI: 10.17188/1653919
title: Materials Data on La8(BiPb)3 by Materials Project

description: La8(PbBi)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to three Pb and three Bi atoms. There are a spread of La–Pb bond distances ranging from 3.30–3.55 Å. There are a spread of La–Bi bond distances ranging from 3.31–3.54 Å. In the second La site, La is bonded in a 6-coordinate geometry to three Pb and three Bi atoms. There are a spread of La–Pb bond distances ranging from 3.29–3.55 Å. There are a spread of La–Bi bond distances ranging from 3.30–3.56 Å. In the third La site, La is bonded in a 6-coordinate geometry to three Pb and three Bi atoms. There are a spread of La–Pb bond distances ranging from 3.31–3.55 Å. There are a spread of La–Bi bond distances ranging from 3.30–3.54 Å. In the fourth La site, La is bonded in a 6-coordinate geometry to three Pb and three Bi atoms. There are a spread of La–Pb bond distances ranging from 3.29–3.56 Å. There are a spread of La–Bi bond distances ranging from 3.32–3.56 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to eight La atoms to form distorted PbLa8 hexagonal bipyramids that share corners with four equivalent PbLa8 hexagonal bipyramids, corners with four equivalent BiLa8 hexagonal bipyramids, edges with four equivalent BiLa8 hexagonal bipyramids, faces with four equivalent PbLa8 hexagonal bipyramids, and faces with four equivalent BiLa8 hexagonal bipyramids. In the second Pb site, Pb is bonded to eight La atoms to form distorted PbLa8 hexagonal bipyramids that share corners with two equivalent PbLa8 hexagonal bipyramids, corners with six BiLa8 hexagonal bipyramids, edges with four equivalent PbLa8 hexagonal bipyramids, faces with two equivalent PbLa8 hexagonal bipyramids, and faces with six BiLa8 hexagonal bipyramids. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to eight La atoms to form distorted BiLa8 hexagonal bipyramids that share corners with two equivalent BiLa8 hexagonal bipyramids, corners with six PbLa8 hexagonal bipyramids, edges with four equivalent BiLa8 hexagonal bipyramids, faces with two equivalent BiLa8 hexagonal bipyramids, and faces with six PbLa8 hexagonal bipyramids. In the second Bi site, Bi is bonded to eight La atoms to form distorted BiLa8 hexagonal bipyramids that share corners with four equivalent PbLa8 hexagonal bipyramids, corners with four equivalent BiLa8 hexagonal bipyramids, edges with four equivalent PbLa8 hexagonal bipyramids, faces with four equivalent PbLa8 hexagonal bipyramids, and faces with four equivalent BiLa8 hexagonal bipyramids.
DOI: 10.17188/1653920
title: Materials Data on TbHO2 by Materials Project

description: TbOOH crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.47 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Tb3+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Tb3+ and one H1+ atom.