cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1662504
title: Materials Data on Ba3(P3O11)2 by Materials Project

description: Ba3(P3O11)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.06 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.12 Å. In the third Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.96 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O 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 P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P site, P is bonded to four O 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 P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one Ba and one P atom. In the ninth O site, O is bonded in a water-like geometry to two Ba atoms. In the tenth O site, O is bonded in a single-bond geometry to one Ba atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Ba and one P atom.
DOI: 10.17188/1662505
title: Materials Data on Be4CuGe by Materials Project

description: Be4CuGe is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Be is bonded to six equivalent Be, three equivalent Cu, and three equivalent Ge atoms to form a mixture of edge, face, and corner-sharing BeBe6Cu3Ge3 cuboctahedra. There are three shorter (2.20 Å) and three longer (2.22 Å) Be–Be bond lengths. All Be–Cu bond lengths are 2.59 Å. All Be–Ge bond lengths are 2.59 Å. Cu is bonded in a 12-coordinate geometry to twelve equivalent Be and four equivalent Ge atoms. All Cu–Ge bond lengths are 2.70 Å. Ge is bonded in a 12-coordinate geometry to twelve equivalent Be and four equivalent Cu atoms.
DOI: 10.17188/1662507
title: Materials Data on CaPBrO8 by Materials Project

description: CaPO4BrO4 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four BrO4 clusters and two CaPO4 sheets oriented in the (1, 0, 0) direction. In each BrO4 cluster, there are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one O and one Br atom. The O–Br bond length is 2.49 Å. Br is bonded in a linear geometry to two equivalent O atoms. In each CaPO4 sheet, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.51 Å. P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.55 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one P atom. In the second O site, O is bonded in a distorted L-shaped geometry to one Ca and one P atom.
DOI: 10.17188/1662508
title: Materials Data on Cs2RbCuF6 by Materials Project

description: Cs2RbCuF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent RbF6 octahedra, and faces with four equivalent CuF6 octahedra. All Cs–F bond lengths are 3.30 Å. Rb1+ is bonded to six equivalent F1- atoms to form RbF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–F bond lengths are 2.69 Å. Cu3+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent RbF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–F bond lengths are 1.94 Å. F1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Rb1+, and one Cu3+ atom.
DOI: 10.17188/1662509
title: Materials Data on Na2SO4 by Materials Project

description: Na2SO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There are one shorter (2.25 Å) and one longer (2.39 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.20–2.99 Å. In the third Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–2.36 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.41 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.69 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.68 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Na1+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two S6+ atoms.
DOI: 10.17188/1662510
title: Materials Data on Cr2FeSeS3 by Materials Project

description: Cr2FeSeS3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to one Se2- and five S2- atoms to form CrSeS5 octahedra that share corners with six equivalent FeSe2S4 octahedra, edges with six CrSeS5 octahedra, and a faceface with one FeSe2S4 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. The Cr–Se bond length is 2.59 Å. There are a spread of Cr–S bond distances ranging from 2.28–2.49 Å. In the second Cr3+ site, Cr3+ is bonded to two equivalent Se2- and four S2- atoms to form CrSe2S4 octahedra that share corners with six equivalent FeSe2S4 octahedra, edges with six CrSeS5 octahedra, and a faceface with one FeSe2S4 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. Both Cr–Se bond lengths are 2.56 Å. There are a spread of Cr–S bond distances ranging from 2.29–2.51 Å. Fe2+ is bonded to two equivalent Se2- and four S2- atoms to form FeSe2S4 octahedra that share corners with twelve CrSeS5 octahedra, edges with two equivalent FeSe2S4 octahedra, and faces with two CrSeS5 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. Both Fe–Se bond lengths are 2.52 Å. There are a spread of Fe–S bond distances ranging from 2.28–2.37 Å. Se2- is bonded in a 5-coordinate geometry to three Cr3+ and two equivalent Fe2+ atoms. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Cr3+ and two equivalent Fe2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Cr3+ and one Fe2+ atom. In the third S2- site, S2- is bonded to three Cr3+ and one Fe2+ atom to form distorted corner-sharing SCr3Fe trigonal pyramids.
DOI: 10.17188/1662512
title: Materials Data on BiP3(PbO4)3 by Materials Project

description: Pb3Bi(PO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–2.75 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–2.79 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.78 Å. Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.24–2.59 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 61–62°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Pb2+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Pb2+, one Bi3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+, one Bi3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Pb2+, one Bi3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+, one Bi3+, and one P5+ atom.
DOI: 10.17188/1662513
title: Materials Data on SmTiFe11C by Materials Project

description: SmTiFe11C crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sm is bonded in a distorted linear geometry to one Ti, ten Fe, and two equivalent C atoms. The Sm–Ti bond length is 3.18 Å. There are a spread of Sm–Fe bond distances ranging from 3.08–3.31 Å. Both Sm–C bond lengths are 2.45 Å. Ti is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.35–2.95 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are four shorter (2.47 Å) and two longer (2.63 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.90 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Ti, six Fe, and one C atom. There are four shorter (2.49 Å) and two longer (2.64 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.91 Å. In the third Fe site, Fe is bonded in a single-bond geometry to one Ti, six Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.72 Å. The Fe–C bond length is 1.89 Å. In the fourth Fe site, Fe is bonded to two equivalent Sm, one Ti, and nine Fe atoms to form distorted FeSm2TiFe9 cuboctahedra that share corners with ten equivalent FeSm2TiFe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four equivalent FeSm2TiFe9 cuboctahedra, faces with six equivalent FeSm2TiFe9 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.63 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Ti and eight Fe atoms. All Fe–Fe bond lengths are 2.99 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Sm, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.41 Å. C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with eight equivalent FeSm2TiFe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, and faces with eight equivalent FeSm2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1662514
title: Materials Data on Nb9As2O25 by Materials Project

description: Nb9As2O25 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (1.99 Å) and four longer (2.03 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–29°. There are a spread of Nb–O bond distances ranging from 1.87–2.38 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, corners with two equivalent AsO4 tetrahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 8–30°. There are a spread of Nb–O bond distances ranging from 1.86–2.40 Å. As+2.50+ is bonded to four equivalent O2- atoms to form distorted AsO4 tetrahedra that share corners with four equivalent NbO6 octahedra and edges with two equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. All As–O bond lengths are 2.06 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent As+2.50+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. The O–Nb bond length is 1.87 Å. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. The O–Nb bond length is 1.87 Å. In the sixth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. There is one shorter (1.87 Å) and one longer (2.03 Å) O–Nb bond length. In the seventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms.
DOI: 10.17188/1662516
title: Materials Data on USbS by Materials Project

description: USbS is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U5+ is bonded in a 5-coordinate geometry to four equivalent Sb3- and five equivalent S2- atoms. All U–Sb bond lengths are 3.29 Å. There are one shorter (2.73 Å) and four longer (2.93 Å) U–S bond lengths. Sb3- is bonded to four equivalent U5+ and four equivalent Sb3- atoms to form distorted SbU4Sb4 hexagonal bipyramids that share corners with four equivalent SbU4Sb4 hexagonal bipyramids, corners with twelve equivalent SU5 square pyramids, edges with four equivalent SbU4Sb4 hexagonal bipyramids, edges with four equivalent SU5 square pyramids, and faces with four equivalent SbU4Sb4 hexagonal bipyramids. All Sb–Sb bond lengths are 2.89 Å. S2- is bonded to five equivalent U5+ atoms to form SU5 square pyramids that share corners with twelve equivalent SbU4Sb4 hexagonal bipyramids, corners with four equivalent SU5 square pyramids, edges with four equivalent SbU4Sb4 hexagonal bipyramids, and edges with eight equivalent SU5 square pyramids.
DOI: 10.17188/1662517
title: Materials Data on Al4(CoO4)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: 10.17188/1662518
title: Materials Data on Si10(H3C)19 by Materials Project

description: Si5(CH3)9(Si(CH3)2)5 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of four [(dimethyl-$l^{3}-silanyl)-bis(trimethylsilyl)silyl]-dimethylsilicon molecules and four [bis(dimethyl-$l^{3}-silanyl)-trimethylsilylsilyl]-dimethylsilicon molecules.
DOI: 10.17188/1662519
title: Materials Data on BaCrF5 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: 10.17188/1662520
title: Materials Data on Li2Fe2(PO4)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: 10.17188/1662521
title: Materials Data on Cs2GaP4H3O14 by Materials Project

description: Cs2GaP4H3O14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.36 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.98–2.00 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.20 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ga3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ga3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ga3+, and one P5+ atom.