cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1747492
title: Materials Data on CrPO10 by Materials Project

description: CrO6PO4 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of eight phosphoric acid molecules and eight CrO6 clusters. In each CrO6 cluster, Cr is bonded in a distorted tetrahedral geometry to six O atoms. There are a spread of Cr–O bond distances ranging from 1.61–2.39 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cr atom. In the second O site, O is bonded in a single-bond geometry to one Cr atom. In the third O site, O is bonded in a distorted single-bond geometry to one Cr atom. In the fourth O site, O is bonded in a single-bond geometry to one Cr atom. In the fifth O site, O is bonded in a single-bond geometry to one Cr atom. In the sixth O site, O is bonded in a single-bond geometry to one Cr atom.
DOI: 10.17188/1747493
title: Materials Data on U3In by Materials Project

description: U3In is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. U is bonded to eight equivalent U and four equivalent In atoms to form distorted UU8In4 cuboctahedra that share corners with twelve equivalent UU8In4 cuboctahedra, edges with eight equivalent InU12 cuboctahedra, edges with sixteen equivalent UU8In4 cuboctahedra, faces with four equivalent InU12 cuboctahedra, and faces with fourteen equivalent UU8In4 cuboctahedra. All U–U bond lengths are 3.16 Å. All U–In bond lengths are 3.16 Å. In is bonded to twelve equivalent U atoms to form InU12 cuboctahedra that share corners with twelve equivalent InU12 cuboctahedra, edges with twenty-four equivalent UU8In4 cuboctahedra, faces with six equivalent InU12 cuboctahedra, and faces with twelve equivalent UU8In4 cuboctahedra.
DOI: 10.17188/1747494
title: Materials Data on AlBi2Se2BrCl4 by Materials Project

description: AlBi2Se2BrCl4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.16–2.18 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to three Se2-, two Br1-, and three Cl1- atoms. There are a spread of Bi–Se bond distances ranging from 2.81–2.83 Å. There are one shorter (3.30 Å) and one longer (3.33 Å) Bi–Br bond lengths. There are a spread of Bi–Cl bond distances ranging from 3.19–3.56 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to three Se2-, two Br1-, and one Cl1- atom. There are one shorter (2.82 Å) and two longer (2.83 Å) Bi–Se bond lengths. There are one shorter (3.26 Å) and one longer (3.28 Å) Bi–Br bond lengths. The Bi–Cl bond length is 3.17 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ and two Br1- atoms. There are one shorter (3.66 Å) and one longer (3.67 Å) Se–Br bond lengths. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ and two Br1- atoms. There are one shorter (3.72 Å) and one longer (3.74 Å) Se–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Bi3+, four Se2-, and two equivalent Cl1- atoms. Both Br–Cl bond lengths are 3.60 Å. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Bi3+, four Se2-, and two equivalent Cl1- atoms. Both Br–Cl bond lengths are 3.61 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+, one Bi3+, and one Br1- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+, one Bi3+, and one Br1- atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom.
DOI: 10.17188/1747495
title: Materials Data on RbCrClO3 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: 10.17188/1747496
title: Materials Data on Na5AgGe2S7 by Materials Project

description: Na5AgGe2S7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form distorted NaS6 octahedra that share corners with two NaS6 octahedra, a cornercorner with one GeS4 tetrahedra, corners with three equivalent AgS4 tetrahedra, edges with four NaS6 octahedra, and edges with three equivalent GeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–39°. There are a spread of Na–S bond distances ranging from 2.89–3.17 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with two equivalent GeS4 tetrahedra, edges with four equivalent NaS6 octahedra, edges with two equivalent AgS4 tetrahedra, and edges with two equivalent GeS4 tetrahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Na–S bond distances ranging from 2.83–3.07 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.81–3.52 Å. Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with six equivalent NaS6 octahedra, corners with four equivalent GeS4 tetrahedra, and edges with two equivalent NaS6 octahedra. The corner-sharing octahedra tilt angles range from 14–94°. There are two shorter (2.60 Å) and two longer (2.69 Å) Ag–S bond lengths. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two NaS6 octahedra, a cornercorner with one GeS4 tetrahedra, corners with two equivalent AgS4 tetrahedra, and edges with four NaS6 octahedra. The corner-sharing octahedra tilt angles range from 19–62°. There are a spread of Ge–S bond distances ranging from 2.21–2.28 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to five Na1+ and one Ge4+ atom to form a mixture of edge and corner-sharing SNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second S2- site, S2- is bonded to four Na1+, one Ag1+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing SNa4AgGe octahedra. The corner-sharing octahedra tilt angles range from 0–75°. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Na1+, one Ag1+, and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to four Na1+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1747497
title: Materials Data on Mo(NCl3)2 by Materials Project

description: MoCl6N2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four hexachloromolybdenum molecules.
DOI: 10.17188/1747498
title: Materials Data on Mg2BeB2Ir5 by Materials Project

description: Mg2BeIr5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Mg, ten Ir, and three B atoms. Both Mg–Mg bond lengths are 2.90 Å. There are a spread of Mg–Ir bond distances ranging from 2.74–2.91 Å. There are one shorter (2.54 Å) and two longer (2.88 Å) Mg–B bond lengths. In the second Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Mg, ten Ir, and three B atoms. Both Mg–Mg bond lengths are 2.90 Å. There are a spread of Mg–Ir bond distances ranging from 2.74–2.91 Å. There are one shorter (2.54 Å) and two longer (2.88 Å) Mg–B bond lengths. Be is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Be–Ir bond lengths are 2.49 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent B atoms. All Ir–B bond lengths are 2.24 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Mg, two equivalent Be, and two equivalent B atoms. Both Ir–B bond lengths are 2.17 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to three equivalent Mg and six Ir atoms. All B–Ir bond lengths are 2.17 Å. In the second B site, B is bonded in a 7-coordinate geometry to three Mg and six Ir atoms. Both B–Ir bond lengths are 2.24 Å.
DOI: 10.17188/1747499
title: Materials Data on LaCoNi4 by Materials Project

description: LaNi4Co crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to four equivalent Co and fourteen Ni atoms. All La–Co bond lengths are 3.21 Å. There are six shorter (2.88 Å) and eight longer (3.18 Å) La–Ni bond lengths. Co is bonded to four equivalent La and eight Ni atoms to form CoLa4Ni8 cuboctahedra that share corners with eight equivalent CoLa4Ni8 cuboctahedra, corners with eight equivalent NiLa4Co2Ni6 cuboctahedra, edges with two equivalent CoLa4Ni8 cuboctahedra, edges with eight equivalent NiLa4Co2Ni6 cuboctahedra, faces with two equivalent CoLa4Ni8 cuboctahedra, and faces with eight equivalent NiLa4Co2Ni6 cuboctahedra. There are four shorter (2.43 Å) and four longer (2.48 Å) Co–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La, two equivalent Co, and four equivalent Ni atoms. All Ni–Ni bond lengths are 2.47 Å. In the second Ni site, Ni is bonded to four equivalent La, two equivalent Co, and six Ni atoms to form NiLa4Co2Ni6 cuboctahedra that share corners with four equivalent CoLa4Ni8 cuboctahedra, corners with twelve equivalent NiLa4Co2Ni6 cuboctahedra, edges with four equivalent CoLa4Ni8 cuboctahedra, edges with six equivalent NiLa4Co2Ni6 cuboctahedra, faces with four equivalent CoLa4Ni8 cuboctahedra, and faces with six equivalent NiLa4Co2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.52 Å.
DOI: 10.17188/1747500
title: Materials Data on LiCrP2O7 by Materials Project

description: LiCrP2O7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.83 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.06 Å. There are four 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 CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–50°. There is two shorter (1.51 Å) and two longer (1.58 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 CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–49°. There is two shorter (1.52 Å) and two longer (1.58 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Cr3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cr3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cr3+ and one P5+ atom.
DOI: 10.17188/1747501
title: Materials Data on LiCrPH2O5 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: 10.17188/1747502
title: Materials Data on HfMo by Materials Project

description: HfMo crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two HfMo sheets oriented in the (0, 1, 0) direction. Hf is bonded in a 4-coordinate geometry to four equivalent Mo atoms. All Hf–Mo bond lengths are 2.78 Å. Mo is bonded in a 4-coordinate geometry to four equivalent Hf atoms.
DOI: 10.17188/1747503
title: Materials Data on Yb2(Ga3Rh)3 by Materials Project

description: Yb2Rh3Ga9 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Yb–Ga bond distances ranging from 3.04–3.15 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.56–2.62 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are four shorter (2.60 Å) and four longer (2.61 Å) Rh–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Yb, two equivalent Rh, and six Ga atoms. All Ga–Ga bond lengths are 2.76 Å. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Yb, three Rh, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.78–2.93 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Yb, three Rh, and five Ga atoms. There are one shorter (2.76 Å) and two longer (2.85 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Yb, two equivalent Rh, and six Ga atoms. The Ga–Ga bond length is 2.74 Å.
DOI: 10.17188/1747504
title: Materials Data on Li2MnVO4 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: 10.17188/1747505
title: Materials Data on Yb4NiB13 by Materials Project

description: Yb4NiB13 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Yb2+ is bonded in a 12-coordinate geometry to one Ni1+ and fifteen B+0.69- atoms. The Yb–Ni bond length is 2.65 Å. There are a spread of Yb–B bond distances ranging from 2.57–2.88 Å. Ni1+ is bonded to four equivalent Yb2+ and eight equivalent B+0.69- atoms to form distorted NiYb4B8 cuboctahedra that share corners with four equivalent BYb4B8 cuboctahedra and faces with two equivalent BYb4B8 cuboctahedra. All Ni–B bond lengths are 2.19 Å. There are three inequivalent B+0.69- sites. In the first B+0.69- site, B+0.69- is bonded to four equivalent Yb2+ and eight equivalent B+0.69- atoms to form BYb4B8 cuboctahedra that share corners with four equivalent NiYb4B8 cuboctahedra and faces with two equivalent NiYb4B8 cuboctahedra. All B–B bond lengths are 2.03 Å. In the second B+0.69- site, B+0.69- is bonded in a 3-coordinate geometry to six equivalent Yb2+ and three B+0.69- atoms. There is two shorter (1.82 Å) and one longer (1.91 Å) B–B bond length. In the third B+0.69- site, B+0.69- is bonded in a 9-coordinate geometry to four equivalent Yb2+, one Ni1+, and four B+0.69- atoms. Both B–B bond lengths are 1.79 Å.
DOI: 10.17188/1747506
title: Materials Data on TeAsXeO2F11 by Materials Project

description: XeAsTeO2F11 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two XeAsTeO2F11 clusters. Xe is bonded in a linear geometry to one O and one F atom. The Xe–O bond length is 2.08 Å. The Xe–F bond length is 2.32 Å. As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.74–1.94 Å. Te is bonded in an octahedral geometry to two O and four F atoms. There is one shorter (1.97 Å) and one longer (2.01 Å) Te–O bond length. There is two shorter (1.87 Å) and two longer (1.89 Å) Te–F bond length. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Xe and one Te atom. In the second O site, O is bonded in a water-like geometry to one Te and one F atom. The O–F bond length is 1.44 Å. There are eleven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one O atom. In the second F site, F is bonded in a single-bond geometry to one Te atom. In the third F site, F is bonded in a single-bond geometry to one Te atom. In the fourth F site, F is bonded in a single-bond geometry to one Te atom. In the fifth F site, F is bonded in a single-bond geometry to one Te atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In the seventh F site, F is bonded in a single-bond geometry to one As atom. In the eighth F site, F is bonded in a single-bond geometry to one As atom. In the ninth F site, F is bonded in a single-bond geometry to one As atom. In the tenth F site, F is bonded in a single-bond geometry to one As atom. In the eleventh F site, F is bonded in a distorted bent 120 degrees geometry to one Xe and one As atom.
DOI: 10.17188/1747507
title: Materials Data on Mg4TiN4 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: 10.17188/1747508
title: Materials Data on K4PSe3O16 by Materials Project

description: K4PSe3O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.77–3.05 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.81–3.04 Å. In the third K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.78–2.96 Å. In the fourth K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.78–2.93 Å. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.71 Å. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.66–1.71 Å. In the third Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to two K and one Se atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K and one Se atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one K and one Se atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two K and one Se atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two K and one Se atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one K and one Se atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to three K and one Se atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to three K and one Se atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two K and one Se atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to two K and one Se atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two K and one Se atom.