cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1655395
title: Materials Data on Mn2SnTe4 by Materials Project

description: Mn2SnTe4 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Te2- atoms to form MnTe6 octahedra that share corners with four equivalent MnTe6 octahedra, corners with two equivalent SnTe4 trigonal pyramids, edges with four MnTe6 octahedra, and edges with two equivalent SnTe4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Mn–Te bond distances ranging from 2.68–2.92 Å. In the second Mn2+ site, Mn2+ is bonded to six Te2- atoms to form MnTe6 octahedra that share corners with eight MnTe6 octahedra, corners with four equivalent SnTe4 trigonal pyramids, edges with two equivalent MnTe6 octahedra, and an edgeedge with one SnTe4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Mn–Te bond distances ranging from 2.73–3.01 Å. Sn4+ is bonded to four Te2- atoms to form distorted SnTe4 trigonal pyramids that share corners with six MnTe6 octahedra and edges with three MnTe6 octahedra. The corner-sharing octahedra tilt angles range from 62–77°. There are three shorter (2.90 Å) and one longer (3.04 Å) Sn–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Sn4+ atom. In the second Te2- site, Te2- is bonded to three Mn2+ and one Sn4+ atom to form distorted corner-sharing TeMn3Sn tetrahedra. In the third Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Sn4+ atom.
DOI: 10.17188/1655397
title: Materials Data on CaCd(NO3)4 by Materials Project

description: CaCd(NO3)4 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.57 Å. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.39–2.68 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.29 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.32 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Cd2+, and one N5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cd2+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted L-shaped geometry to one Cd2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one N5+ atom.
DOI: 10.17188/1655398
title: Materials Data on Li3Fe4CoO8 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: 10.17188/1655399
title: Materials Data on Mn3(OF)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: 10.17188/1655401
title: Materials Data on MgMn4(Si4O11)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: 10.17188/1655402
title: Materials Data on Tl(C2O5)2 by Materials Project

description: TlO2(CO2)4 is Cyanogen Chloride-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight carbon dioxide molecules and two TlO2 clusters. In each TlO2 cluster, Tl is bonded in a 1-coordinate geometry to two O atoms. There are one shorter (2.43 Å) and one longer (2.52 Å) Tl–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Tl and one O atom. The O–O bond length is 1.35 Å. In the second O site, O is bonded in a distorted L-shaped geometry to one Tl and one O atom.
DOI: 10.17188/1655403
title: Materials Data on CoBiAsO5 by Materials Project

description: CoBiAsO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one BiO5 square pyramid, corners with four equivalent AsO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with three equivalent BiO5 square pyramids. There are a spread of Co–O bond distances ranging from 2.06–2.23 Å. Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one CoO6 octahedra, corners with three equivalent AsO4 tetrahedra, edges with three equivalent CoO6 octahedra, and an edgeedge with one BiO5 square pyramid. The corner-sharing octahedral tilt angles are 41°. There are a spread of Bi–O bond distances ranging from 2.15–2.42 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CoO6 octahedra and corners with three equivalent BiO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one Bi3+, and one As5+ atom. In the third O2- site, O2- is bonded to two equivalent Co2+ and two equivalent Bi3+ atoms to form distorted edge-sharing OCo2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one Bi3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one Bi3+, and one As5+ atom.
DOI: 10.17188/1655404
title: Materials Data on Li3MnV(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: 10.17188/1655405
title: Materials Data on GdCo2Ni2B by Materials Project

description: GdCo2Ni2B crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 6-coordinate geometry to six equivalent Ni atoms. There are four shorter (2.89 Å) and two longer (2.93 Å) Gd–Ni bond lengths. In the second Gd site, Gd is bonded in a 12-coordinate geometry to eight Co, four equivalent Ni, and six equivalent B atoms. There are four shorter (2.88 Å) and four longer (2.89 Å) Gd–Co bond lengths. All Gd–Ni bond lengths are 2.90 Å. There are four shorter (2.90 Å) and two longer (2.92 Å) Gd–B bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Gd, two equivalent Ni, and two equivalent B atoms. Both Co–Ni bond lengths are 2.47 Å. Both Co–B bond lengths are 2.03 Å. In the second Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Gd, two equivalent Ni, and two equivalent B atoms. Both Co–Ni bond lengths are 2.46 Å. Both Co–B bond lengths are 2.03 Å. In the third Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Gd, two equivalent Ni, and two equivalent B atoms. Both Co–Ni bond lengths are 2.46 Å. Both Co–B bond lengths are 2.01 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Gd, four Co, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.48 Å. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Gd, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.05 Å. B is bonded in a 6-coordinate geometry to three equivalent Gd, four Co, and two equivalent Ni atoms.
DOI: 10.17188/1655406
title: Materials Data on YN3O10 by Materials Project

description: YN3O10 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one YN3O10 ribbon oriented in the (0, 1, 0) direction. Y is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Y–O bond distances ranging from 2.38–2.52 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.33 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.33 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Y atom. In the second O site, O is bonded in a distorted L-shaped geometry to one Y and one N atom. In the third O site, O is bonded in a distorted L-shaped geometry to one Y and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Y and one N atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Y and one N atom. In the seventh O site, O is bonded in a single-bond geometry to one N atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two equivalent Y and one N atom. In the ninth O site, O is bonded in a distorted L-shaped geometry to one Y and one N atom. In the tenth O site, O is bonded in a single-bond geometry to one N atom.
DOI: 10.17188/1655407
title: Materials Data on Ba2TaMnO6 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: 10.17188/1655409
title: Materials Data on NiH12(N3O2)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: 10.17188/1655410
title: Materials Data on Li3V2P4(HO8)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: 10.17188/1655411
title: Materials Data on Cs2EuAuCl6 by Materials Project

description: Cs2EuAuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent EuCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All Cs–Cl bond lengths are 3.86 Å. Eu3+ is bonded to six equivalent Cl1- atoms to form EuCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Eu–Cl bond lengths are 2.76 Å. Au1+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent EuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.70 Å. Cl1- is bonded to four equivalent Cs1+, one Eu3+, and one Au1+ atom to form a mixture of distorted edge, corner, and face-sharing ClCs4EuAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1655412
title: Materials Data on Li24Ti5Cr7O36 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: 10.17188/1655413
title: Materials Data on TlCoNiSe2 by Materials Project

description: TlCoNiSe2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Co1+ is bonded to four equivalent Se2- atoms to form CoSe4 tetrahedra that share corners with four equivalent CoSe4 tetrahedra and edges with four equivalent NiSe4 tetrahedra. All Co–Se bond lengths are 2.38 Å. Ni2+ is bonded to four equivalent Se2- atoms to form NiSe4 tetrahedra that share corners with four equivalent NiSe4 tetrahedra and edges with four equivalent CoSe4 tetrahedra. All Ni–Se bond lengths are 2.38 Å. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All Tl–Se bond lengths are 3.44 Å. Se2- is bonded in a 8-coordinate geometry to two equivalent Co1+, two equivalent Ni2+, and four equivalent Tl1+ atoms.
DOI: 10.17188/1655414
title: Materials Data on Fe2Te4O11 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: 10.17188/1655415
title: Materials Data on V6O5F19 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: 10.17188/1655416
title: Materials Data on LaTi4Mn3O12 by Materials Project

description: LaTi4Mn3O12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share faces with eight equivalent TiO6 octahedra. All La–O bond lengths are 2.68 Å. Ti+3.75+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 33°. All Ti–O bond lengths are 1.99 Å. Mn2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 2.15 Å. O2- is bonded in a 3-coordinate geometry to one La3+, two equivalent Ti+3.75+, and one Mn2+ atom.
DOI: 10.17188/1655418
title: Materials Data on CoBrO by Materials Project

description: CoOBr crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two CoOBr sheets oriented in the (0, 0, 1) direction. there are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a 6-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Co–O bond distances ranging from 1.90–2.00 Å. There are a spread of Co–Br bond distances ranging from 2.59–2.75 Å. In the second Co3+ site, Co3+ is bonded in a 6-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Co–O bond distances ranging from 1.90–1.99 Å. There are a spread of Co–Br bond distances ranging from 2.60–2.75 Å. In the third Co3+ site, Co3+ is bonded in a 6-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Co–O bond distances ranging from 1.90–1.99 Å. There are a spread of Co–Br bond distances ranging from 2.61–2.77 Å. In the fourth Co3+ site, Co3+ is bonded in a 6-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Co–O bond distances ranging from 1.90–1.99 Å. There are a spread of Co–Br bond distances ranging from 2.61–2.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Co3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Co3+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Co3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Co3+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Co3+ atoms.
DOI: 10.17188/1655419
title: Materials Data on ZnH12C4N5Cl3 by Materials Project

description: ZnC4N5H12Cl3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ZnC4N5H12Cl3 clusters. Zn2+ is bonded in a tetrahedral geometry to one N3- and three Cl1- atoms. The Zn–N bond length is 2.12 Å. There are a spread of Zn–Cl bond distances ranging from 2.27–2.30 Å. There are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.34 Å) and one longer (1.36 Å) C–N bond length. In the second C1+ site, C1+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.37 Å. In the third C1+ site, C1+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the fourth C1+ site, C1+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C1+ 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 Zn2+ and two C1+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three C1+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C1+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one C1+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are twelve 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. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom.
DOI: 10.17188/1655420
title: Materials Data on LaYbRh2 by Materials Project

description: YbLaRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Yb–Rh bond lengths are 3.02 Å. La is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All La–Rh bond lengths are 3.02 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent La atoms.
DOI: 10.17188/1655421
title: Materials Data on CsSr(BH4)3 by Materials Project

description: CsSr(BH4)3 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to two equivalent H+0.50+ atoms. Both Cs–H bond lengths are 3.05 Å. Sr2+ is bonded to twelve H+0.50+ atoms to form SrH12 cuboctahedra that share edges with six BH4 tetrahedra. There are a spread of Sr–H bond distances ranging from 2.45–2.69 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share edges with two equivalent SrH12 cuboctahedra. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. In the second B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share edges with two equivalent SrH12 cuboctahedra. All B–H bond lengths are 1.23 Å. There are six inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Sr2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sr2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Cs1+, one Sr2+, and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Sr2+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Sr2+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Sr2+ and one B3- atom.