cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1689485
title: Materials Data on Ce2Te4Cl2O11 by Materials Project

description: Ce2Te4O11Cl2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ce2Te4O11Cl2 sheet oriented in the (0, -1, 1) direction. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing CeO7 pentagonal bipyramids. There are a spread of Ce–O bond distances ranging from 2.18–2.48 Å. In the second Ce4+ site, Ce4+ is bonded to seven O2- atoms to form a mixture of edge and corner-sharing CeO7 pentagonal bipyramids. There are a spread of Ce–O bond distances ranging from 2.20–2.48 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.13 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.86 Å) and two longer (1.95 Å) Te–O bond length. The Te–Cl bond length is 2.82 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.86–1.96 Å. The Te–Cl bond length is 2.78 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.90 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ce4+ and one Te4+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ce4+ and one Te4+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Ce4+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ce4+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ce4+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce4+ and two Te4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce4+ and two Te4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ce4+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Ce4+ and one Te4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Te4+ atom.
DOI: 10.17188/1689486
title: Materials Data on Li5Co3(NiO5)2 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: 10.17188/1689487
title: Materials Data on SrCo2BPO7 by Materials Project

description: SrCo2BPO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.76 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, a cornercorner with one PO4 tetrahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Co–O bond distances ranging from 2.04–2.30 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three equivalent PO4 tetrahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Co–O bond distances ranging from 2.07–2.23 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Co2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Co2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Co2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Co2+, and one P5+ atom.
DOI: 10.17188/1689488
title: Materials Data on HoPS by Materials Project

description: HoPS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (3.08 Å) and two longer (3.09 Å) Ho–P bond lengths. There are a spread of Ho–S bond distances ranging from 2.76–2.88 Å. In the second Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (2.90 Å) and two longer (3.08 Å) Ho–P bond lengths. There are a spread of Ho–S bond distances ranging from 2.73–2.83 Å. P1- is bonded in a 6-coordinate geometry to four Ho3+ and two equivalent P1- atoms. There are one shorter (2.24 Å) and one longer (2.28 Å) P–P bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Ho3+ atoms. In the second S2- site, S2- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SHo5 trigonal bipyramids.
DOI: 10.17188/1689491
title: Materials Data on Ni2O5 by Materials Project

description: Ni2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ni is bonded to six O atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–65°. There are a spread of Ni–O bond distances ranging from 1.84–2.13 Å. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three equivalent Ni atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Ni atoms. In the third O site, O is bonded in a trigonal planar geometry to two equivalent Ni and one O atom. The O–O bond length is 1.31 Å.
DOI: 10.17188/1689492
title: Materials Data on LaNb2CuBrO7 by Materials Project

description: LaNb2CuO7Br is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.85 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.27 Å. Cu2+ is bonded in a 2-coordinate geometry to two equivalent O2- and two equivalent Br1- atoms. Both Cu–O bond lengths are 1.87 Å. There are one shorter (2.51 Å) and one longer (2.52 Å) Cu–Br bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLa2Nb2 trigonal pyramids. In the second O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Cu2+ atom. In the third O2- site, O2- is bonded to two equivalent La3+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLa2Nb2 tetrahedra. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Nb5+ atoms. Br1- is bonded in a 2-coordinate geometry to two equivalent Cu2+ atoms.
DOI: 10.17188/1689494
title: Materials Data on V7(O2F3)3 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: 10.17188/1689495
title: Materials Data on Ga2Ge(MoS2)8 by Materials Project

description: Ga2Ge(MoS2)8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Mo+2.75+ sites. In the first Mo+2.75+ site, Mo+2.75+ is bonded to five S2- atoms to form distorted MoS5 square pyramids that share corners with two equivalent GaS4 tetrahedra, edges with two equivalent MoS6 octahedra, and edges with two equivalent MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.32–2.60 Å. In the second Mo+2.75+ site, Mo+2.75+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three equivalent GaS4 tetrahedra, edges with four equivalent MoS6 octahedra, and edges with two equivalent MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.36–2.62 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with six equivalent MoS6 octahedra and corners with four equivalent MoS5 square pyramids. The corner-sharing octahedral tilt angles are 65°. There are two shorter (2.31 Å) and two longer (2.33 Å) Ga–S bond lengths. Ge4+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. All Ge–S bond lengths are 2.59 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Mo+2.75+, one Ga3+, and one Ge4+ atom. In the second S2- site, S2- is bonded to three equivalent Mo+2.75+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SGaMo3 tetrahedra. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+2.75+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+2.75+ atoms.
DOI: 10.17188/1689496
title: Materials Data on SmMgMnS4 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: 10.17188/1689497
title: Materials Data on Ta5Si3N by Materials Project

description: Ta5Si3N crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded in a 7-coordinate geometry to five equivalent Si4- and two equivalent N3- atoms. There are a spread of Ta–Si bond distances ranging from 2.63–2.99 Å. Both Ta–N bond lengths are 2.22 Å. In the second Ta3+ site, Ta3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted corner, edge, and face-sharing TaSi6 octahedra. The corner-sharing octahedral tilt angles are 31°. All Ta–Si bond lengths are 2.64 Å. Si4- is bonded in a 9-coordinate geometry to nine Ta3+ atoms. N3- is bonded to six equivalent Ta3+ atoms to form face-sharing NTa6 octahedra.
DOI: 10.17188/1689498
title: Materials Data on BaNb4O14 by Materials Project

description: BaNb4O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba is bonded to eight O atoms to form BaO8 hexagonal bipyramids that share edges with six equivalent NbO6 octahedra. There are six shorter (2.76 Å) and two longer (2.94 Å) Ba–O bond lengths. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six equivalent O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 37°. All Nb–O bond lengths are 2.01 Å. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with two equivalent BaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are two shorter (2.00 Å) and four longer (2.01 Å) Nb–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ba atom. In the second O site, O is bonded in a 3-coordinate geometry to one Ba and two equivalent Nb atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Nb atoms.
DOI: 10.17188/1689499
title: Materials Data on CdRe2H8C2S2(NO2)4 by Materials Project

description: Re2CdC2H8S2(NO2)4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Re2CdC2H8S2(NO2)4 ribbons oriented in the (1, 0, 0) direction. Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with two equivalent CdS2O4 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of Re–O bond distances ranging from 1.74–1.77 Å. Cd2+ is bonded to two equivalent S2- and four O2- atoms to form CdS2O4 octahedra that share corners with four equivalent ReO4 tetrahedra. Both Cd–S bond lengths are 2.52 Å. There are two shorter (2.48 Å) and two longer (2.54 Å) Cd–O bond lengths. C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.74 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. S2- is bonded in a water-like geometry to one Cd2+ and one C4+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one Cd2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one Cd2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom.
DOI: 10.17188/1689500
title: Materials Data on MgU2(SiO9)2 by Materials Project

description: MgU2(SiO9)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a square co-planar geometry to eight O atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.73 Å. U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three equivalent SiO4 trigonal pyramids, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one SiO4 trigonal pyramid. There are a spread of U–O bond distances ranging from 1.79–2.56 Å. Si is bonded to four O atoms to form distorted SiO4 trigonal pyramids that share corners with three equivalent UO7 pentagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.58–2.08 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Si and two equivalent O atoms. Both O–O bond lengths are 1.34 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Mg and one U atom. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent U and one Si atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one Si atom. In the fifth O site, O is bonded in a single-bond geometry to one Mg atom. In the sixth O site, O is bonded in a single-bond geometry to one U atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Mg and one O atom.
DOI: 10.17188/1689501
title: Materials Data on NaMnO2 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: 10.17188/1689502
title: Materials Data on Li2Cr(PO4)2 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: 10.17188/1689503
title: Materials Data on Sc(VSi)5 by Materials Project

description: Sc(VSi)5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sc2+ is bonded to seven Si+2.40- atoms to form ScSi7 pentagonal bipyramids that share corners with two equivalent ScSi7 pentagonal bipyramids, corners with eight VSi7 pentagonal bipyramids, edges with three equivalent ScSi7 pentagonal bipyramids, and faces with six VSi7 pentagonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.64–2.79 Å. There are four inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a 8-coordinate geometry to two equivalent V2+ and six Si+2.40- atoms. There are one shorter (2.45 Å) and one longer (2.48 Å) V–V bond lengths. There are a spread of V–Si bond distances ranging from 2.45–2.62 Å. In the second V2+ site, V2+ is bonded to seven Si+2.40- atoms to form distorted VSi7 pentagonal bipyramids that share corners with three equivalent ScSi7 pentagonal bipyramids, corners with five VSi7 pentagonal bipyramids, edges with four VSi7 pentagonal bipyramids, faces with two equivalent ScSi7 pentagonal bipyramids, and faces with four VSi7 pentagonal bipyramids. There are a spread of V–Si bond distances ranging from 2.38–2.75 Å. In the third V2+ site, V2+ is bonded to seven Si+2.40- atoms to form distorted VSi7 pentagonal bipyramids that share a cornercorner with one ScSi7 pentagonal bipyramid, corners with seven VSi7 pentagonal bipyramids, edges with four VSi7 pentagonal bipyramids, faces with two equivalent ScSi7 pentagonal bipyramids, and faces with four VSi7 pentagonal bipyramids. There are a spread of V–Si bond distances ranging from 2.41–2.74 Å. In the fourth V2+ site, V2+ is bonded to seven Si+2.40- atoms to form VSi7 pentagonal bipyramids that share corners with four equivalent ScSi7 pentagonal bipyramids, corners with six VSi7 pentagonal bipyramids, edges with three equivalent VSi7 pentagonal bipyramids, faces with two equivalent ScSi7 pentagonal bipyramids, and faces with four VSi7 pentagonal bipyramids. There are a spread of V–Si bond distances ranging from 2.57–2.82 Å. There are five inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to seven V2+ and three Si+2.40- atoms. There are one shorter (2.49 Å) and two longer (2.79 Å) Si–Si bond lengths. In the second Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to three equivalent Sc2+ and six V2+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to one Sc2+ and eight V2+ atoms. In the fourth Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to two equivalent Sc2+, six V2+, and two equivalent Si+2.40- atoms. There are one shorter (2.43 Å) and one longer (2.50 Å) Si–Si bond lengths. In the fifth Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to one Sc2+, six V2+, and three Si+2.40- atoms. The Si–Si bond length is 2.40 Å.
DOI: 10.17188/1689504
title: Materials Data on CoBi2SO7 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: 10.17188/1689505
title: Materials Data on Rb(V3S4)2 by Materials Project

description: Rb(V3S4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Rb–S bond lengths are 3.15 Å. V+2.50+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.31–2.60 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Rb1+ and four equivalent V+2.50+ atoms. In the second S2- site, S2- is bonded to six equivalent V+2.50+ atoms to form distorted face-sharing SV6 pentagonal pyramids.
DOI: 10.6084/m9.figshare.13675546.v1
title: Extended data Table 6

description: <b><i>BBS9</i> alleles </b>
DOI: 10.17188/1689506
title: Materials Data on KW5O13 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: 10.17188/1689507
title: Materials Data on KV2H2C8N2(OF)5 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: 10.6084/m9.figshare.13675540.v1
title: Extended data Table 5

description: <b><i>WDR19</i> alleles</b>