cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1654484
title: Materials Data on KSnI3 by Materials Project

description: KSnI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of K–I bond distances ranging from 3.80–4.19 Å. Sn2+ is bonded to six I1- atoms to form edge-sharing SnI6 octahedra. There are a spread of Sn–I bond distances ranging from 3.02–3.40 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Sn2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent K1+ and three equivalent Sn2+ atoms. In the third I1- site, I1- is bonded to four equivalent K1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing IK4Sn square pyramids.
DOI: 10.17188/1654485
title: Materials Data on Li8(FeO2)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: 10.17188/1654486
title: Materials Data on La2Bi2S4OF by Materials Project

description: La2Bi2S4OF crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. La3+ is bonded in a 4-coordinate geometry to four equivalent S2-, two equivalent O2-, and two equivalent F1- atoms. All La–S bond lengths are 3.08 Å. Both La–O bond lengths are 2.48 Å. Both La–F bond lengths are 2.48 Å. Bi+2.50+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with four equivalent BiS6 octahedra, corners with two equivalent OLa4S4 tetrahedra, corners with two equivalent FLa4S4 tetrahedra, and edges with eight equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Bi–S bond distances ranging from 2.63–3.13 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five equivalent Bi+2.50+ atoms to form a mixture of distorted edge and corner-sharing SBi5 square pyramids. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent La3+, one Bi+2.50+, two equivalent O2-, and two equivalent F1- atoms. Both S–O bond lengths are 3.17 Å. Both S–F bond lengths are 3.17 Å. O2- is bonded to four equivalent La3+ and four equivalent S2- atoms to form OLa4S4 tetrahedra that share corners with four equivalent BiS6 octahedra, edges with four equivalent OLa4S4 tetrahedra, and faces with four equivalent FLa4S4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. F1- is bonded to four equivalent La3+ and four equivalent S2- atoms to form FLa4S4 tetrahedra that share corners with four equivalent BiS6 octahedra, edges with four equivalent FLa4S4 tetrahedra, and faces with four equivalent OLa4S4 tetrahedra. The corner-sharing octahedral tilt angles are 40°.
DOI: 10.17188/1654487
title: Materials Data on Li2VFe3O8 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: 10.17188/1654488
title: Materials Data on Hf2ZnRh by Materials Project

description: Hf2RhZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2RhZn ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Rh and one Zn atom. The Hf–Rh bond length is 2.26 Å. The Hf–Zn bond length is 2.81 Å. Rh is bonded in a linear geometry to two equivalent Hf atoms. Zn is bonded in a linear geometry to two equivalent Hf atoms.
DOI: 10.17188/1654489
title: Materials Data on Zn2Cu2CNCl7 by Materials Project

description: Cu2Zn2Cl7CN crystallizes in the monoclinic Pc space group. The structure is three-dimensional and consists of two hydrogen cyanide molecules and one Cu2Zn2Cl7 framework. In the Cu2Zn2Cl7 framework, there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form CuCl4 tetrahedra that share corners with two equivalent CuCl4 tetrahedra and corners with four ZnCl4 tetrahedra. There are a spread of Cu–Cl bond distances ranging from 2.19–2.51 Å. In the second Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form CuCl4 tetrahedra that share corners with two equivalent CuCl4 tetrahedra and corners with three ZnCl4 tetrahedra. There are a spread of Cu–Cl bond distances ranging from 2.20–2.39 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Cl1- atoms to form ZnCl4 tetrahedra that share corners with two equivalent ZnCl4 tetrahedra and corners with four CuCl4 tetrahedra. There are a spread of Zn–Cl bond distances ranging from 2.25–2.38 Å. In the second Zn2+ site, Zn2+ is bonded to four Cl1- atoms to form ZnCl4 tetrahedra that share corners with two equivalent ZnCl4 tetrahedra and corners with three CuCl4 tetrahedra. There are a spread of Zn–Cl bond distances ranging from 2.25–2.38 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Cu1+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Cu1+ and one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two Cu1+ and one Zn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Cu1+ and one Zn2+ atom. In the fifth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Zn2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two Zn2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Cu1+ and one Zn2+ atom.
DOI: 10.17188/1654490
title: Materials Data on Gd3AlCdS7 by Materials Project

description: Gd3CdAlS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share a cornercorner with one CdS6 octahedra, corners with six equivalent GdS7 pentagonal bipyramids, corners with two equivalent AlS4 tetrahedra, an edgeedge with one CdS6 octahedra, edges with four equivalent GdS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one CdS6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Gd–S bond distances ranging from 2.78–3.01 Å. Cd2+ is bonded to six equivalent S2- atoms to form CdS6 octahedra that share corners with three equivalent GdS7 pentagonal bipyramids, edges with three equivalent GdS7 pentagonal bipyramids, faces with two equivalent CdS6 octahedra, and faces with three equivalent GdS7 pentagonal bipyramids. There are three shorter (2.63 Å) and three longer (2.79 Å) Cd–S bond lengths. Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with six equivalent GdS7 pentagonal bipyramids and edges with three equivalent GdS7 pentagonal bipyramids. There are three shorter (2.26 Å) and one longer (2.28 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Gd3+ and two equivalent Cd2+ atoms to form distorted SGd3Cd2 square pyramids that share corners with two equivalent SGd3Cd2 square pyramids, corners with three equivalent SGd3Al tetrahedra, edges with four equivalent SGd3Cd2 square pyramids, and faces with two equivalent SGd3Cd2 square pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Gd3+ and one Al3+ atom. In the third S2- site, S2- is bonded to three equivalent Gd3+ and one Al3+ atom to form distorted corner-sharing SGd3Al tetrahedra.
DOI: 10.17188/1654491
title: Materials Data on Sb2Te3 by Materials Project

description: Sb2Te3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sb3+ is bonded in a linear geometry to two Te2- atoms. There are one shorter (2.90 Å) and one longer (3.17 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Sb3+ and six equivalent Te2- atoms to form a mixture of edge and corner-sharing TeSb2Te6 hexagonal bipyramids. All Te–Te bond lengths are 3.39 Å. In the second Te2- site, Te2- is bonded to one Sb3+ and seven equivalent Te2- atoms to form distorted TeSbTe7 hexagonal bipyramids that share corners with seven TeSb2Te6 hexagonal bipyramids and edges with eighteen equivalent TeSbTe7 hexagonal bipyramids. There are six shorter (3.39 Å) and one longer (3.48 Å) Te–Te bond lengths.
DOI: 10.17188/1654492
title: Materials Data on BSe2 by Materials Project

description: BSe2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two BSe2 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three Se+1.50- atoms. There are a spread of B–Se bond distances ranging from 1.94–1.97 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three Se+1.50- atoms. There is one shorter (1.93 Å) and two longer (1.97 Å) B–Se bond length. There are four inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a water-like geometry to two B3+ atoms. In the second Se+1.50- site, Se+1.50- is bonded in a water-like geometry to two B3+ atoms. In the third Se+1.50- site, Se+1.50- is bonded in a distorted single-bond geometry to one B3+ atom. In the fourth Se+1.50- site, Se+1.50- is bonded in a distorted single-bond geometry to one B3+ atom.
DOI: 10.17188/1654493
title: Materials Data on Ba10MgAs6(ClO12)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: 10.17188/1654494
title: Materials Data on Ca3(SbN2)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: 10.17188/1654495
title: Materials Data on Ru2(CN2)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: 10.17188/1654496
title: Materials Data on Yb4Rh by Materials Project

description: Yb4Rh is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Yb4Rh clusters. Yb is bonded in a single-bond geometry to one Rh atom. The Yb–Rh bond length is 2.52 Å. Rh is bonded in a tetrahedral geometry to four equivalent Yb atoms.
DOI: 10.17188/1654497
title: Materials Data on Al2Cd3N4 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: 10.17188/1654498
title: Materials Data on Li5TiV3O8 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: 10.17188/1654499
title: Materials Data on Zr6C(I7O5)2 by Materials Project

description: (ZrO3I5)2Zr4C(OI)4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Zr4C(OI)4 cluster and one ZrO3I5 ribbon oriented in the (1, 1, 0) direction. In the Zr4C(OI)4 cluster, there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a single-bond geometry to one O2- and one I+0.57- atom. The Zr–O bond length is 1.38 Å. The Zr–I bond length is 2.79 Å. In the second Zr4+ site, Zr4+ is bonded in a 1-coordinate geometry to one O2- and two I+0.57- atoms. The Zr–O bond length is 1.82 Å. There are one shorter (2.14 Å) and one longer (2.54 Å) Zr–I bond lengths. C4+ is bonded in a linear geometry to two equivalent I+0.57- atoms. Both C–I bond lengths are 2.64 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Zr4+ and one I+0.57- atom. The O–I bond length is 2.21 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Zr4+ and one I+0.57- atom. The O–I bond length is 2.58 Å. There are two inequivalent I+0.57- sites. In the first I+0.57- site, I+0.57- is bonded in a 1-coordinate geometry to one Zr4+ and one C4+ atom. In the second I+0.57- site, I+0.57- is bonded in a 1-coordinate geometry to two Zr4+ and two O2- atoms. In the ZrO3I5 ribbon, Zr4+ is bonded in a 2-coordinate geometry to one O2- and four I+0.57- atoms. The Zr–O bond length is 2.83 Å. There are a spread of Zr–I bond distances ranging from 2.29–3.20 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Zr4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one O2- and two I+0.57- atoms. The O–O bond length is 1.49 Å. There are one shorter (2.68 Å) and one longer (3.82 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one O2- and three I+0.57- atoms. There are a spread of O–I bond distances ranging from 2.37–3.26 Å. There are five inequivalent I+0.57- sites. In the first I+0.57- site, I+0.57- is bonded in a 2-coordinate geometry to one Zr4+ and two O2- atoms. In the second I+0.57- site, I+0.57- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the third I+0.57- site, I+0.57- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the fourth I+0.57- site, I+0.57- is bonded in a single-bond geometry to one Zr4+ and one O2- atom. In the fifth I+0.57- site, I+0.57- is bonded in a distorted single-bond geometry to two equivalent O2- atoms.
DOI: 10.17188/1654500
title: Materials Data on BaCaSi by Materials Project

description: BaCaSi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to four equivalent Ca2+ and six equivalent Si4- atoms. All Ba–Ca bond lengths are 3.19 Å. All Ba–Si bond lengths are 3.68 Å. Ca2+ is bonded in a body-centered cubic geometry to four equivalent Ba2+ and four equivalent Si4- atoms. All Ca–Si bond lengths are 3.19 Å. Si4- is bonded in a 4-coordinate geometry to six equivalent Ba2+ and four equivalent Ca2+ atoms.
DOI: 10.17188/1654501
title: Materials Data on CeMgS3 by Materials Project

description: MgCeS3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S2- atoms to form MgS6 octahedra that share corners with nine equivalent CeS6 octahedra, edges with three equivalent MgS6 octahedra, and a faceface with one CeS6 octahedra. The corner-sharing octahedra tilt angles range from 43–62°. There are three shorter (2.63 Å) and three longer (2.66 Å) Mg–S bond lengths. Ce4+ is bonded to six equivalent S2- atoms to form CeS6 octahedra that share corners with nine equivalent MgS6 octahedra, edges with three equivalent CeS6 octahedra, and a faceface with one MgS6 octahedra. The corner-sharing octahedra tilt angles range from 43–62°. There are three shorter (2.72 Å) and three longer (2.75 Å) Ce–S bond lengths. S2- is bonded to two equivalent Mg2+ and two equivalent Ce4+ atoms to form a mixture of distorted edge and corner-sharing SCe2Mg2 trigonal pyramids.
DOI: 10.17188/1654502
title: Materials Data on Ba2WO6 by Materials Project

description: Ba2WO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.08 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.62–2.94 Å. W is bonded to six O atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.86–2.14 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to three Ba atoms. In the second O site, O is bonded in a 4-coordinate geometry to two Ba and two equivalent W atoms. In the third O site, O is bonded in a 4-coordinate geometry to three Ba and one W atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Ba and one W atom. In the fifth O site, O is bonded in a 4-coordinate geometry to three Ba and one W atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Ba and one W atom.
DOI: 10.17188/1654504
title: Materials Data on AlCuO4F by Materials Project

description: CuAlO4F crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cu is bonded to five O atoms to form CuO5 square pyramids that share corners with three AlO2F4 octahedra and edges with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Cu–O bond distances ranging from 1.89–2.03 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to two equivalent O and four equivalent F atoms to form AlO2F4 octahedra that share corners with two equivalent CuO5 square pyramids and edges with two equivalent AlO2F4 octahedra. Both Al–O bond lengths are 1.88 Å. All Al–F bond lengths are 1.87 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent CuO5 square pyramids and edges with two equivalent AlO6 octahedra. There is two shorter (1.84 Å) and four longer (1.94 Å) Al–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cu and one Al atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Cu and one Al atom. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent Al and one O atom. The O–O bond length is 1.44 Å. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu and one O atom. F is bonded in a water-like geometry to two equivalent Al atoms.
DOI: 10.17188/1654505
title: Materials Data on LiSiBiO4 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: 10.17188/1654506
title: Materials Data on GaCuTe2 by Materials Project

description: CuGaTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cu1+ is bonded to six Te2- atoms to form CuTe6 octahedra that share corners with six equivalent CuTe6 octahedra, edges with four equivalent CuTe6 octahedra, and edges with eight equivalent GaTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.82 Å) and four longer (2.86 Å) Cu–Te bond lengths. Ga3+ is bonded to six Te2- atoms to form GaTe6 octahedra that share corners with six equivalent GaTe6 octahedra, edges with four equivalent GaTe6 octahedra, and edges with eight equivalent CuTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.82 Å) and four longer (2.86 Å) Ga–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Cu1+ and four equivalent Ga3+ atoms to form a mixture of corner and edge-sharing TeGa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to four equivalent Cu1+ and two equivalent Ga3+ atoms to form TeGa2Cu4 octahedra that share corners with six equivalent TeGa2Cu4 octahedra and edges with twelve TeGa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1654507
title: Materials Data on Li3VPCO7 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: 10.17188/1654508
title: Materials Data on CuSeS by Materials Project

description: CuSeS is Pyrite-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Cu3+ is bonded to three equivalent Se1- and three equivalent S2- atoms to form CuSe3S3 octahedra that share corners with twelve equivalent CuSe3S3 octahedra, corners with three equivalent SeCu3S tetrahedra, and corners with three equivalent SCu3Se tetrahedra. The corner-sharing octahedra tilt angles range from 65–66°. All Cu–Se bond lengths are 2.56 Å. All Cu–S bond lengths are 2.49 Å. Se1- is bonded to three equivalent Cu3+ and one S2- atom to form SeCu3S tetrahedra that share corners with three equivalent CuSe3S3 octahedra, corners with six equivalent SeCu3S tetrahedra, and corners with nine equivalent SCu3Se tetrahedra. The corner-sharing octahedral tilt angles are 76°. The Se–S bond length is 2.22 Å. S2- is bonded to three equivalent Cu3+ and one Se1- atom to form distorted SCu3Se tetrahedra that share corners with three equivalent CuSe3S3 octahedra, corners with six equivalent SCu3Se tetrahedra, and corners with nine equivalent SeCu3S tetrahedra. The corner-sharing octahedral tilt angles are 75°.
DOI: 10.17188/1654509
title: Materials Data on Mo3W(SeS)4 by Materials Project

description: WSe2MoSe2(MoS2)2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two MoS2 sheets oriented in the (0, 0, 1) direction; one MoSe2 sheet oriented in the (0, 0, 1) direction; and one WSe2 sheet oriented in the (0, 0, 1) direction. In each MoS2 sheet, Mo+4.67+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.43 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mo+4.67+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In the MoSe2 sheet, Mo+4.67+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.53 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In the WSe2 sheet, W2+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.54 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.
DOI: 10.17188/1654510
title: Materials Data on LiCoPO4 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