cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1691044
title: Materials Data on La4MgNi by Materials Project

description: MgLa4Ni crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine La atoms to form a mixture of corner and face-sharing MgLa9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.21 Å. There are a spread of Mg–La bond distances ranging from 3.46–3.70 Å. There are three inequivalent La sites. In the first La site, La is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent La, and three equivalent Ni atoms. All La–La bond lengths are 3.67 Å. All La–Ni bond lengths are 2.91 Å. In the second La site, La is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent La, and two equivalent Ni atoms. All La–La bond lengths are 3.79 Å. Both La–Ni bond lengths are 2.94 Å. In the third La site, La is bonded in a 4-coordinate geometry to two equivalent Mg, ten La, and two equivalent Ni atoms. All La–La bond lengths are 3.76 Å. Both La–Ni bond lengths are 3.67 Å. Ni is bonded in a 6-coordinate geometry to nine La atoms.
DOI: 10.17188/1691045
title: Materials Data on SiO2 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: 10.17188/1691046
title: Materials Data on CoO 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: 10.17188/1691047
title: Materials Data on Li4Ti2Mn3Sn3O16 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: 10.17188/1691048
title: Materials Data on Cs2KAlBr6 by Materials Project

description: Cs2KAlBr6 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 Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent KBr6 octahedra, and faces with four equivalent AlBr6 octahedra. All Cs–Br bond lengths are 4.06 Å. K1+ is bonded to six equivalent Br1- atoms to form KBr6 octahedra that share corners with six equivalent AlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Br bond lengths are 3.19 Å. Al3+ is bonded to six equivalent Br1- atoms to form AlBr6 octahedra that share corners with six equivalent KBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–Br bond lengths are 2.53 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Al3+ atom.
DOI: 10.5519/qd.hnc17kyg
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (401 records)
DOI: 10.17188/1691049
title: Materials Data on CeNiO3 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: 10.17188/1691050
title: Materials Data on BaEu2PtO5 by Materials Project

description: BaEu2PtO5 crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are six shorter (2.99 Å) and four longer (3.03 Å) Ba–O bond lengths. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.31–2.68 Å. Pt2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Eu3+, and one Pt2+ atom. In the second O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Eu3+ atoms to form distorted corner-sharing OBa2Eu4 octahedra. The corner-sharing octahedra tilt angles range from 0–32°.
DOI: 10.17188/1691051
title: Materials Data on Li4TiFe3O8 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: 10.17188/1691052
title: Materials Data on Gd3(SiNi3)2 by Materials Project

description: Gd3Ni6Si2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Si atoms. There are four shorter (2.84 Å) and four longer (2.95 Å) Gd–Ni bond lengths. All Gd–Si bond lengths are 3.14 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Gd, four equivalent Ni, and two equivalent Si atoms. All Ni–Ni bond lengths are 2.55 Å. Both Ni–Si bond lengths are 2.43 Å. Si is bonded to six equivalent Gd and six equivalent Ni atoms to form a mixture of face and corner-sharing SiGd6Ni6 cuboctahedra.
DOI: 10.17188/1691054
title: Materials Data on SrAl2C2O11 by Materials Project

description: (SrAl2(CO5)2)2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four water molecules and one SrAl2(CO5)2 framework. In the SrAl2(CO5)2 framework, Sr is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.92 Å. Al is bonded to six O atoms to form distorted edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–1.93 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one O atom. The O–O bond length is 1.52 Å. In the second O site, O is bonded in a trigonal non-coplanar geometry to one Sr and two equivalent Al atoms. In the third O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent Al and one O atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Sr and one C atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one C atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one C atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Sr, one Al, and one C atom.
DOI: 10.17188/1691055
title: Materials Data on VPbF5 by Materials Project

description: VPbF5 crystallizes in the tetragonal I4 space group. The structure is three-dimensional. there are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of V–F bond distances ranging from 1.87–1.99 Å. In the second V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of V–F bond distances ranging from 1.93–2.04 Å. In the third V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of V–F bond distances ranging from 1.86–1.96 Å. In the fourth V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. There are a spread of V–F bond distances ranging from 1.90–2.02 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.33–2.98 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pb–F bond distances ranging from 2.45–3.13 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one V3+ and two Pb2+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one V3+ and two Pb2+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent V3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two V3+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one V3+ and two Pb2+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one V3+ and two Pb2+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one V3+ and two Pb2+ atoms. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one V3+ and two Pb2+ atoms. In the ninth F1- site, F1- is bonded in a linear geometry to two V3+ atoms. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one V3+ and two Pb2+ atoms. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one V3+ and two Pb2+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to two V3+ and one Pb2+ atom.
DOI: 10.17188/1691056
title: Materials Data on CaVO3 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: 10.17188/1691057
title: Materials Data on Nb2CuTc by Materials Project

description: Nb2TcCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Nb2TcCu ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to one Tc and one Cu atom. The Nb–Tc bond length is 2.27 Å. The Nb–Cu bond length is 2.65 Å. Tc is bonded in a linear geometry to two equivalent Nb atoms. Cu is bonded in a linear geometry to two equivalent Nb atoms.
DOI: 10.17188/1691058
title: Materials Data on Ba8Cu4Hg4O17 by Materials Project

description: Ba8Cu4Hg4O17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.85 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.90 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.85 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.86 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–1.95 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.94 Å. Hg2+ is bonded in a T-shaped geometry to three O2- atoms. There are two shorter (2.05 Å) and one longer (2.66 Å) Hg–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Hg2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Hg2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted octahedral geometry to four Ba2+ and two equivalent Cu+2.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.50+ atoms. In the seventh O2- site, O2- is bonded in an octahedral geometry to two equivalent Ba2+ and four equivalent Hg2+ atoms.
DOI: 10.17188/1691059
title: Materials Data on Ho2Fe17C3 by Materials Project

description: Ho2Fe17C3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ho is bonded in a distorted trigonal planar geometry to four Fe and three equivalent C atoms. There are one shorter (3.07 Å) and three longer (3.31 Å) Ho–Fe bond lengths. All Ho–C bond lengths are 2.49 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ho and ten Fe atoms to form FeHo2Fe10 cuboctahedra that share corners with four equivalent FeHo2Fe10 cuboctahedra, corners with two equivalent CHo2Fe4 octahedra, faces with four equivalent FeHo2Fe10 cuboctahedra, and faces with four equivalent CHo2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.65 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. Both Fe–Fe bond lengths are 2.72 Å. The Fe–C bond length is 1.87 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–Fe bond length is 2.66 Å. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Ho and thirteen Fe atoms. The Fe–Fe bond length is 2.38 Å. C is bonded to two equivalent Ho and four Fe atoms to form CHo2Fe4 octahedra that share corners with two equivalent FeHo2Fe10 cuboctahedra, corners with four equivalent CHo2Fe4 octahedra, and faces with four equivalent FeHo2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.
DOI: 10.17188/1691060
title: Materials Data on NaMo3O11 by Materials Project

description: (NaMo3O10)2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four water molecules and one NaMo3O10 framework. In the NaMo3O10 framework, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.65 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.30 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.38 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Mo atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mo atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mo atoms. In the fourth O site, O is bonded in a distorted water-like geometry to one Na and one Mo atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one Mo atom. In the sixth O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom.
DOI: 10.17188/1691061
title: Materials Data on FeGeN2 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: 10.17188/1691062
title: Materials Data on SrCo(GeO3)2 by Materials Project

description: SrCoGe2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.78 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent GeO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.12–2.17 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent CoO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of Ge–O bond distances ranging from 1.74–1.85 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded to one Sr2+, two equivalent Co2+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OSrCo2Ge tetrahedra. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Sr2+, one Co2+, and one Ge4+ atom.
DOI: 10.17188/1691063
title: Materials Data on K2TiHgF6 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: 10.17188/1691064
title: Materials Data on Ba6Cu3Hg3O13 by Materials Project

description: Ba6Cu3Hg3O13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.93 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.90 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.91 Å. There are two inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Cu–O bond length. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.75 Å) Hg–O bond lengths. In the second Hg2+ site, Hg2+ is bonded in a T-shaped geometry to three O2- atoms. There are two shorter (2.04 Å) and one longer (2.72 Å) Hg–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four Hg2+ atoms to form corner-sharing OBa2Hg4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Hg2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Hg2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Hg2+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.67+ atoms.
DOI: 10.17188/1691065
title: Materials Data on LiLaZn2 by Materials Project

description: LiLaZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiLaZn2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Zn atoms. Both Li–Zn bond lengths are 2.77 Å. La is bonded in a linear geometry to two equivalent Zn atoms. Both La–Zn bond lengths are 3.05 Å. Zn is bonded in a linear geometry to one Li and one La atom.
DOI: 10.17188/1691066
title: Materials Data on PmSe by Materials Project

description: PmSe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded to six equivalent Se atoms to form a mixture of edge and corner-sharing PmSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pm–Se bond lengths are 2.97 Å. Se is bonded to six equivalent Pm atoms to form a mixture of edge and corner-sharing SePm6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1691067
title: Materials Data on Cs2CdSn3Se8 by Materials Project

description: Cs2CdSn3Se8 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.78–4.32 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.77–4.36 Å. Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with four SnSe4 tetrahedra. There are three shorter (2.70 Å) and one longer (2.71 Å) Cd–Se bond lengths. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent CdSe4 tetrahedra and corners with two SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.52–2.63 Å. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one CdSe4 tetrahedra, a cornercorner with one SnSe4 tetrahedra, and an edgeedge with one SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.50–2.61 Å. In the third Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one CdSe4 tetrahedra, a cornercorner with one SnSe4 tetrahedra, and an edgeedge with one SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.50–2.62 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one Cs1+, one Cd2+, and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Cs1+, one Cd2+, and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a distorted L-shaped geometry to three Cs1+, one Cd2+, and one Sn4+ atom. In the fourth Se2- site, Se2- is bonded in a distorted water-like geometry to two Cs1+ and two Sn4+ atoms. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two Sn4+ atoms. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Sn4+ atoms. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to two Cs1+, one Cd2+, and one Sn4+ atom. In the eighth Se2- site, Se2- is bonded in a distorted water-like geometry to two Cs1+ and two Sn4+ atoms.
DOI: 10.17188/1691068
title: Materials Data on Ca3Si4(MoO7)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