cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1688176
title: Materials Data on Li4Zn(H2N)6 by Materials Project

description: Li4Zn(NH2)6 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent ZnN4 tetrahedra and an edgeedge with one LiN4 tetrahedra. There are two shorter (2.07 Å) and two longer (2.16 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four N3- and four H1+ atoms. There are two shorter (2.17 Å) and two longer (2.27 Å) Li–N bond lengths. There are two shorter (2.22 Å) and two longer (2.32 Å) Li–H bond lengths. In the third Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share an edgeedge with one LiN4 tetrahedra and an edgeedge with one ZnN4 tetrahedra. There are two shorter (2.07 Å) and two longer (2.11 Å) Li–N bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are two shorter (2.11 Å) and two longer (2.22 Å) Li–N bond lengths. Zn2+ is bonded to four N3- atoms to form ZnN4 tetrahedra that share corners with two equivalent LiN4 tetrahedra and an edgeedge with one LiN4 tetrahedra. All Zn–N bond lengths are 2.06 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to two Li1+, one Zn2+, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted water-like geometry to two Li1+, one Zn2+, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted water-like geometry to four Li1+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are six 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 Li1+ and 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 Li1+ and one N3- atom.
DOI: 10.17188/1688177
title: Materials Data on Na4UCr3O14 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: 10.17188/1688178
title: Materials Data on Na2Ni4Mo4(HO4)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: 10.17188/1688179
title: Materials Data on ZnBP2PbO9 by Materials Project

description: ZnBPbP2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one BO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.01–2.33 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of B–O bond distances ranging from 1.45–1.49 Å. Pb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.77 Å. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Zn2+, one Pb4+, and one P+4.50+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P+4.50+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Zn2+, one Pb4+, and one P+4.50+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P+4.50+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Pb4+, and one P+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one P+4.50+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Zn2+, one Pb4+, and one P+4.50+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Pb4+, and one P+4.50+ atom.
DOI: 10.17188/1688180
title: Materials Data on CeYAl4 by Materials Project

description: CeYAl4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four equivalent Y and twelve equivalent Al atoms. All Ce–Y bond lengths are 3.45 Å. All Ce–Al bond lengths are 3.30 Å. Y is bonded in a 12-coordinate geometry to four equivalent Ce and twelve equivalent Al atoms. All Y–Al bond lengths are 3.30 Å. Al is bonded to three equivalent Ce, three equivalent Y, and six equivalent Al atoms to form a mixture of face, edge, and corner-sharing AlCe3Y3Al6 cuboctahedra. There are three shorter (2.80 Å) and three longer (2.83 Å) Al–Al bond lengths.
DOI: 10.17188/1688181
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is Keatite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are four inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are three shorter (2.71 Å) and one longer (2.72 Å) Ce–Se bond lengths. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are three shorter (2.71 Å) and one longer (2.72 Å) Ce–Se bond lengths. In the third Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.71 Å) and two longer (2.72 Å) Ce–Se bond lengths. In the fourth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.71 Å) and two longer (2.72 Å) Ce–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the eighth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms.
DOI: 10.17188/1688182
title: Materials Data on Co3Te2(PO7)2 by Materials Project

description: Co3Te2(PO7)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent PO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.95–2.08 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are two shorter (2.01 Å) and four longer (2.05 Å) Co–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.57 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+3.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co+3.33+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co+3.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Co+3.33+, one P5+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Co+3.33+ and one Te4+ atom.
DOI: 10.17188/1688183
title: Materials Data on ThTe2WO9 by Materials Project

description: ThWTe2O9 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.26–2.66 Å. W6+ is bonded to six O2- atoms to form distorted corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of W–O bond distances ranging from 1.82–2.15 Å. There are two inequivalent Te4+ sites. In the first 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 1.87–1.96 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.61 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Th4+, one W6+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+, one W6+, and one Te4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Th4+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent W6+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Th4+ and two equivalent Te4+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to one Th4+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ atom.
DOI: 10.17188/1688184
title: Materials Data on Ba3(OsN2)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: 10.17188/1688185
title: Materials Data on BaAgSF by Materials Project

description: BaFAgS is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent F1- atoms. All Ba–S bond lengths are 3.38 Å. All Ba–F bond lengths are 2.67 Å. Ag1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing AgS4 tetrahedra. All Ag–S bond lengths are 2.71 Å. S2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Ag1+ atoms. F1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra.
DOI: 10.17188/1688186
title: Materials Data on Mg6TiH16 by Materials Project

description: Mg6TiH16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg2+ is bonded in a distorted body-centered cubic geometry to eight H+0.88- atoms. There are four shorter (1.97 Å) and four longer (2.13 Å) Mg–H bond lengths. Ti2+ is bonded in a body-centered cubic geometry to eight equivalent H+0.88- atoms. All Ti–H bond lengths are 1.85 Å. There are two inequivalent H+0.88- sites. In the first H+0.88- site, H+0.88- is bonded to three equivalent Mg2+ and one Ti2+ atom to form a mixture of edge and corner-sharing HMg3Ti tetrahedra. In the second H+0.88- site, H+0.88- is bonded in a trigonal planar geometry to three equivalent Mg2+ atoms.
DOI: 10.17188/1688187
title: Materials Data on LiVH2OF5 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: 10.17188/1688188
title: Materials Data on Ac3Lu by Materials Project

description: Ac3Lu is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ac is bonded to eight equivalent Ac and four equivalent Lu atoms to form AcAc8Lu4 cuboctahedra that share corners with four equivalent LuAc12 cuboctahedra, corners with fourteen equivalent AcAc8Lu4 cuboctahedra, edges with six equivalent LuAc12 cuboctahedra, edges with twelve equivalent AcAc8Lu4 cuboctahedra, faces with four equivalent LuAc12 cuboctahedra, and faces with sixteen equivalent AcAc8Lu4 cuboctahedra. There are a spread of Ac–Ac bond distances ranging from 3.83–3.99 Å. There are two shorter (3.85 Å) and two longer (3.91 Å) Ac–Lu bond lengths. Lu is bonded to twelve equivalent Ac atoms to form LuAc12 cuboctahedra that share corners with six equivalent LuAc12 cuboctahedra, corners with twelve equivalent AcAc8Lu4 cuboctahedra, edges with eighteen equivalent AcAc8Lu4 cuboctahedra, faces with eight equivalent LuAc12 cuboctahedra, and faces with twelve equivalent AcAc8Lu4 cuboctahedra.
DOI: 10.17188/1688189
title: Materials Data on TiZnHg2 by Materials Project

description: TiHg2Zn is Tetraauricupride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded to eight equivalent Hg and four equivalent Zn atoms to form distorted TiZn4Hg8 cuboctahedra that share corners with twelve equivalent TiZn4Hg8 cuboctahedra, edges with eight equivalent ZnTi4Hg8 cuboctahedra, faces with four equivalent ZnTi4Hg8 cuboctahedra, and faces with six equivalent TiZn4Hg8 cuboctahedra. All Ti–Hg bond lengths are 2.94 Å. All Ti–Zn bond lengths are 3.13 Å. Hg is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Zn atoms. All Hg–Zn bond lengths are 2.94 Å. Zn is bonded to four equivalent Ti and eight equivalent Hg atoms to form ZnTi4Hg8 cuboctahedra that share corners with twelve equivalent ZnTi4Hg8 cuboctahedra, edges with eight equivalent TiZn4Hg8 cuboctahedra, faces with four equivalent TiZn4Hg8 cuboctahedra, and faces with six equivalent ZnTi4Hg8 cuboctahedra.
DOI: 10.17188/1688190
title: Materials Data on CrP8W3 by Materials Project

description: W3CrP8 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a 8-coordinate geometry to eight P1- atoms. There are a spread of W–P bond distances ranging from 2.48–2.65 Å. In the second W2+ site, W2+ is bonded in a 8-coordinate geometry to eight P1- atoms. There are a spread of W–P bond distances ranging from 2.49–2.64 Å. In the third W2+ site, W2+ is bonded in a 8-coordinate geometry to eight P1- atoms. There are a spread of W–P bond distances ranging from 2.48–2.59 Å. Cr2+ is bonded in a 8-coordinate geometry to eight P1- atoms. There are a spread of Cr–P bond distances ranging from 2.35–2.53 Å. There are eight inequivalent P1- sites. In the first P1- site, P1- is bonded in a 5-coordinate geometry to two equivalent W2+ and three equivalent Cr2+ atoms. In the second P1- site, P1- is bonded in a 5-coordinate geometry to five W2+ atoms. In the third P1- site, P1- is bonded in a 5-coordinate geometry to five W2+ atoms. In the fourth P1- site, P1- is bonded in a 5-coordinate geometry to three equivalent W2+ and two equivalent Cr2+ atoms. In the fifth P1- site, P1- is bonded in a 4-coordinate geometry to one W2+, two equivalent Cr2+, and three equivalent P1- atoms. There are one shorter (2.22 Å) and two longer (2.59 Å) P–P bond lengths. In the sixth P1- site, P1- is bonded in a 4-coordinate geometry to three W2+ and three equivalent P1- atoms. There are one shorter (2.18 Å) and two longer (2.63 Å) P–P bond lengths. In the seventh P1- site, P1- is bonded in a 4-coordinate geometry to two equivalent W2+, one Cr2+, and three equivalent P1- atoms. In the eighth P1- site, P1- is bonded in a 4-coordinate geometry to three W2+ and three equivalent P1- atoms.
DOI: 10.17188/1688191
title: Materials Data on LiCa4 by Materials Project

description: LiCa4 is diamond structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight LiCa4 clusters. Li is bonded in a tetrahedral geometry to four equivalent Ca atoms. All Li–Ca bond lengths are 2.86 Å. Ca is bonded in a distorted single-bond geometry to one Li atom.
DOI: 10.17188/1688192
title: Materials Data on Rb(YbS2)3 by Materials Project

description: YbRb(YbS2)2(S)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of four hydrogen sulfide molecules; two ytterbium molecules; and one Rb(YbS2)2 sheet oriented in the (0, 0, 1) direction. In the Rb(YbS2)2 sheet, Rb1+ is bonded in a square co-planar geometry to four equivalent S+1.33- atoms. All Rb–S bond lengths are 3.29 Å. Yb+2.33+ is bonded in a linear geometry to two equivalent S+1.33- atoms. Both Yb–S bond lengths are 2.62 Å. S+1.33- is bonded in a 3-coordinate geometry to one Rb1+, one Yb+2.33+, and one S+1.33- atom. The S–S bond length is 2.10 Å.
DOI: 10.17188/1688193
title: Materials Data on Mg2Si3 by Materials Project

description: Mg2Si3 is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.03 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.19 Å. There are three inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.56 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 2-coordinate geometry to four Mg2+ and three Si+1.33- atoms. The Si–Si bond length is 2.39 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. The Si–Si bond length is 2.48 Å.
DOI: 10.17188/1688194
title: Materials Data on Sb2Te3WC4(OF3)4 by Materials Project

description: WCSb2Te3OF12(CO)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of twelve formaldehyde molecules and one WCSb2Te3OF12 framework. In the WCSb2Te3OF12 framework, W4+ is bonded in a 6-coordinate geometry to three Te2- atoms. There are two shorter (2.87 Å) and one longer (2.89 Å) W–Te bond lengths. C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.93 Å. In the second Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There is three shorter (1.92 Å) and three longer (1.93 Å) Sb–F bond length. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 1-coordinate geometry to one W4+, two equivalent Te2-, and three F1- atoms. Both Te–Te bond lengths are 2.78 Å. There are one shorter (2.88 Å) and two longer (3.23 Å) Te–F bond lengths. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to one W4+, two Te2-, one O2-, and four F1- atoms. The Te–Te bond length is 2.78 Å. The Te–O bond length is 3.84 Å. There are a spread of Te–F bond distances ranging from 3.10–3.59 Å. O2- is bonded in a single-bond geometry to one C4+ and two equivalent Te2- atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ and one Te2- atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ and one Te2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ and one Te2- atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ and one Te2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ and two equivalent Te2- atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ and one Te2- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1688195
title: Materials Data on ThCrS3 by Materials Project

description: ThCrS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Th–S bond distances ranging from 2.80–3.08 Å. Cr2+ is bonded to six S2- atoms to form corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Cr–S bond distances ranging from 2.40–2.71 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Th4+ and two equivalent Cr2+ atoms to form distorted corner-sharing STh2Cr2 trigonal pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Th4+ and two equivalent Cr2+ atoms.