cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1750806
title: Materials Data on MgTi2NiO6 by Materials Project

description: MgTi2NiO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with nine TiO6 octahedra, edges with three equivalent NiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are three shorter (2.06 Å) and three longer (2.17 Å) Mg–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with six equivalent MgO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are three shorter (1.87 Å) and three longer (2.13 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with six equivalent NiO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are three shorter (1.88 Å) and three longer (2.12 Å) Ti–O bond lengths. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with nine TiO6 octahedra, edges with three equivalent MgO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are three shorter (2.08 Å) and three longer (2.14 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+, two Ti4+, and one Ni2+ atom to form a mixture of distorted corner and edge-sharing OMgTi2Ni trigonal pyramids. In the second O2- site, O2- is bonded to one Mg2+, two Ti4+, and one Ni2+ atom to form a mixture of distorted corner and edge-sharing OMgTi2Ni trigonal pyramids.
DOI: 10.17188/1750807
title: Materials Data on FeAgN 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: 10.17188/1750808
title: Materials Data on TbY2Ni6(B2C)3 by Materials Project

description: TbY2Ni6(B2C)3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb3+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Tb–C bond lengths are 2.51 Å. Y3+ is bonded in a rectangular see-saw-like geometry to four equivalent C4- atoms. All Y–C bond lengths are 2.51 Å. There are two inequivalent Ni+1.50+ sites. In the first Ni+1.50+ site, Ni+1.50+ is bonded to four B1- atoms to form NiB4 tetrahedra that share corners with four CTb4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–B bond lengths are 2.10 Å. In the second Ni+1.50+ site, Ni+1.50+ is bonded to four equivalent B1- atoms to form NiB4 tetrahedra that share corners with four equivalent CY4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–B bond lengths are 2.10 Å. There are two inequivalent B1- sites. In the first B1- site, B1- is bonded in a distorted single-bond geometry to four equivalent Ni+1.50+ and one C4- atom. The B–C bond length is 1.50 Å. In the second B1- site, B1- is bonded in a distorted single-bond geometry to four equivalent Ni+1.50+ and one C4- atom. The B–C bond length is 1.50 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Tb3+ and two equivalent B1- atoms to form distorted CTb4B2 octahedra that share corners with four equivalent CTb4B2 octahedra, corners with eight equivalent NiB4 tetrahedra, and edges with four equivalent CTb4B2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded to four equivalent Y3+ and two equivalent B1- atoms to form distorted CY4B2 octahedra that share corners with four equivalent CY4B2 octahedra, corners with eight NiB4 tetrahedra, and edges with four equivalent CY4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1750811
title: Materials Data on TiCu4 by Materials Project

description: Cu4Ti crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti is bonded to twelve Cu atoms to form TiCu12 cuboctahedra that share corners with eighteen CuTi3Cu9 cuboctahedra, edges with six equivalent TiCu12 cuboctahedra, edges with twelve CuTi4Cu8 cuboctahedra, faces with four equivalent TiCu12 cuboctahedra, and faces with sixteen CuTi4Cu8 cuboctahedra. There are a spread of Ti–Cu bond distances ranging from 2.58–2.68 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Ti and eight Cu atoms to form distorted CuTi4Cu8 cuboctahedra that share corners with five equivalent TiCu12 cuboctahedra, corners with thirteen CuTi2Cu10 cuboctahedra, edges with two equivalent TiCu12 cuboctahedra, edges with sixteen CuTi4Cu8 cuboctahedra, faces with four equivalent TiCu12 cuboctahedra, and faces with sixteen CuTi4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.55–2.68 Å. In the second Cu site, Cu is bonded to three equivalent Ti and nine Cu atoms to form distorted CuTi3Cu9 cuboctahedra that share corners with eight equivalent TiCu12 cuboctahedra, corners with ten CuTi4Cu8 cuboctahedra, edges with two equivalent TiCu12 cuboctahedra, edges with sixteen CuTi4Cu8 cuboctahedra, faces with three equivalent TiCu12 cuboctahedra, and faces with seventeen CuTi4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.58–2.63 Å. In the third Cu site, Cu is bonded to three equivalent Ti and nine Cu atoms to form distorted CuTi3Cu9 cuboctahedra that share corners with four equivalent TiCu12 cuboctahedra, corners with fourteen CuTi2Cu10 cuboctahedra, edges with two equivalent TiCu12 cuboctahedra, edges with sixteen CuTi4Cu8 cuboctahedra, faces with five equivalent TiCu12 cuboctahedra, and faces with fifteen CuTi4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.52–2.63 Å. In the fourth Cu site, Cu is bonded to two equivalent Ti and ten Cu atoms to form CuTi2Cu10 cuboctahedra that share a cornercorner with one TiCu12 cuboctahedra, corners with seventeen CuTi4Cu8 cuboctahedra, edges with six equivalent TiCu12 cuboctahedra, edges with twelve CuTi4Cu8 cuboctahedra, faces with four equivalent TiCu12 cuboctahedra, and faces with sixteen CuTi4Cu8 cuboctahedra. Both Cu–Cu bond lengths are 2.57 Å.
DOI: 10.17188/1750812
title: Materials Data on Li10Cu(SiO5)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: 10.17188/1750813
title: Materials Data on Ca10Si3S3(ClO12)2 by Materials Project

description: Ca10Si3S3(O12Cl)2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.88 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.82 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.48 Å. Both Ca–Cl bond lengths are 3.07 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.27–3.02 Å. Both Ca–Cl bond lengths are 2.98 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one S6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one S6+ atom. Cl1- is bonded to six Ca2+ atoms to form distorted face-sharing ClCa6 octahedra.
DOI: 10.17188/1750814
title: Materials Data on Re2NiO6 by Materials Project

description: NiRe2O6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.61–2.03 Å. In the second Re5+ site, Re5+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.56–2.01 Å. In the third Re5+ site, Re5+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Re–O bond distances ranging from 1.78–2.27 Å. In the fourth Re5+ site, Re5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.51–2.09 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ni–O bond distances ranging from 1.84–2.58 Å. In the second Ni2+ site, Ni2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ni–O bond distances ranging from 1.92–2.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Re5+ and two equivalent Ni2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Re5+ and two Ni2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Re5+ and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Re5+ and one Ni2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Re5+ and two equivalent Ni2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Re5+ and one Ni2+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Re5+ and two Ni2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Re5+ and one Ni2+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Re5+ and one Ni2+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Re5+ and one Ni2+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Re5+ and one Ni2+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Re5+ and one Ni2+ atom.
DOI: 10.17188/1750815
title: Materials Data on La2Ni4Ge3P by Materials Project

description: La2Ni4Ge3P crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to eight Ni, four equivalent Ge, and four equivalent P atoms. There are four shorter (3.12 Å) and four longer (3.24 Å) La–Ni bond lengths. All La–Ge bond lengths are 3.24 Å. All La–P bond lengths are 3.22 Å. In the second La site, La is bonded in a 8-coordinate geometry to eight Ni and eight Ge atoms. There are four shorter (3.25 Å) and four longer (3.26 Å) La–Ni bond lengths. There are four shorter (3.21 Å) and four longer (3.23 Å) La–Ge bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to four La, two equivalent Ge, and two equivalent P atoms. Both Ni–Ge bond lengths are 2.42 Å. Both Ni–P bond lengths are 2.31 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to four La and four Ge atoms. There are two shorter (2.37 Å) and two longer (2.39 Å) Ni–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, four equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.61 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, four equivalent Ni, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, four equivalent Ni, and one P atom. The Ge–P bond length is 2.67 Å. P is bonded in a 9-coordinate geometry to four equivalent La, four equivalent Ni, and one Ge atom.
DOI: 10.17188/1750816
title: Materials Data on CaPtO6 by Materials Project

description: CaPtO6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to six O atoms. There are five shorter (2.31 Å) and one longer (2.32 Å) Ca–O bond lengths. Pt is bonded in an octahedral geometry to six O atoms. There are one shorter (2.04 Å) and five longer (2.05 Å) Pt–O bond lengths. There are six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Ca, one Pt, and one O atom. The O–O bond length is 1.47 Å. In the second O site, O is bonded in a 3-coordinate geometry to one Ca, one Pt, and one O atom. The O–O bond length is 1.47 Å. In the third O site, O is bonded in a 3-coordinate geometry to one Ca, one Pt, and one O atom. The O–O bond length is 1.47 Å. In the fourth O site, O is bonded in a 3-coordinate geometry to one Ca, one Pt, and one O atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ca, one Pt, and one O atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Ca, one Pt, and one O atom.
DOI: 10.17188/1750817
title: Materials Data on Lu5Sn3 by Materials Project

description: Lu5Sn3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Lu–Sn bond lengths are 3.14 Å. In the second Lu site, Lu is bonded in a 5-coordinate geometry to five equivalent Sn atoms. There are a spread of Lu–Sn bond distances ranging from 3.02–3.47 Å. Sn is bonded in a 9-coordinate geometry to nine Lu atoms.
DOI: 10.17188/1750819
title: Materials Data on CaAgBi by Materials Project

description: CaAgBi is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to six equivalent Ag and six equivalent Bi atoms to form a mixture of edge and face-sharing CaAg6Bi6 cuboctahedra. All Ca–Ag bond lengths are 3.48 Å. All Ca–Bi bond lengths are 3.48 Å. Ag is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent Bi atoms. All Ag–Bi bond lengths are 2.84 Å. Bi is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent Ag atoms.
DOI: 10.17188/1750820
title: Materials Data on V3(PO4)4 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: 10.17188/1750821
title: Materials Data on PtC4S2(IO)2 by Materials Project

description: PtC4S2(OI)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one PtC4S2(OI)2 ribbon oriented in the (0, 1, 0) direction. Pt2+ is bonded in a square co-planar geometry to two equivalent S2- and two equivalent I1- atoms. Both Pt–S bond lengths are 2.22 Å. Both Pt–I bond lengths are 2.65 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a bent 150 degrees geometry to one C2+ and one S2- atom. The C–C bond length is 1.29 Å. The C–S bond length is 1.60 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one C2+ atom. S2- is bonded in a distorted trigonal planar geometry to one Pt2+, one C2+, and one O2- atom. The S–O bond length is 1.46 Å. O2- is bonded in a single-bond geometry to one S2- and one I1- atom. The O–I bond length is 3.68 Å. I1- is bonded in a distorted bent 120 degrees geometry to one Pt2+ and one O2- atom.
DOI: 10.17188/1750822
title: Materials Data on Ti6Ga16Ni7 by Materials Project

description: Ti6Ni7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a 4-coordinate geometry to four equivalent Ni and eight Ga atoms. All Ti–Ni bond lengths are 3.05 Å. There are four shorter (2.65 Å) and four longer (3.03 Å) Ti–Ga bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ti and eight Ga atoms to form a mixture of distorted face and corner-sharing NiTi4Ga8 cuboctahedra. There are four shorter (2.43 Å) and four longer (2.60 Å) Ni–Ga bond lengths. In the second Ni site, Ni is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ni–Ga bond lengths are 2.49 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Ti, three equivalent Ni, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.70 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to three equivalent Ti, four Ni, and six Ga atoms. All Ga–Ga bond lengths are 2.87 Å.
DOI: 10.17188/1750823
title: Materials Data on Tl2CdHg by Materials Project

description: HgCdTl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HgCdTl2 ribbons oriented in the (1, 0, 0) direction. Hg is bonded in a linear geometry to two equivalent Tl atoms. Both Hg–Tl bond lengths are 3.12 Å. Cd is bonded in a linear geometry to two equivalent Tl atoms. Both Cd–Tl bond lengths are 3.09 Å. Tl is bonded in a linear geometry to one Hg and one Cd atom.
DOI: 10.17188/1750824
title: Materials Data on Sr3Ca5Mn8O23 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: 10.17188/1750825
title: Materials Data on HgC4NCl3 by Materials Project

description: C(HgCl2)2C2NC4NClCCl crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two ch3nc molecules; two chloromethane molecules; two methane molecules; two C4NCl clusters; and two HgCl2 ribbons oriented in the (1, 0, 0) direction. In each C4NCl cluster, there are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one N3- atom. The C–C bond length is 1.31 Å. The C–N bond length is 1.28 Å. In the second C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. The C–C bond length is 1.25 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. In the fourth C1+ site, C1+ is bonded in a distorted single-bond geometry to one C1+ and one Cl1- atom. The C–Cl bond length is 1.61 Å. N3- is bonded in a linear geometry to two C1+ atoms. Cl1- is bonded in a single-bond geometry to one C1+ atom. In each HgCl2 ribbon, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two Cl1- atoms. Both Hg–Cl bond lengths are 2.31 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to four Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.30–3.45 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to two Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom.
DOI: 10.17188/1750826
title: Materials Data on Pr2(MoO4)3 by Materials Project

description: Pr2Mo3O12 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.54 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Pr3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Pr3+ and one Mo6+ atom.
DOI: 10.17188/1750827
title: Materials Data on Bi2WO6 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: 10.17188/1750828
title: Materials Data on Sr2HfCrO6 by Materials Project

description: Sr2HfCrO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent HfO6 octahedra, and faces with four equivalent CrO6 octahedra. There are four shorter (2.81 Å) and eight longer (2.84 Å) Sr–O bond lengths. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six equivalent CrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hf–O bond lengths are 2.06 Å. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent HfO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.91 Å) and two longer (2.00 Å) Cr–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Hf4+, and one Cr4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Hf4+, and one Cr4+ atom.
DOI: 10.17188/1750829
title: Materials Data on LaMgMoS4 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