cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1676997
title: Materials Data on Nb3B4W3 by Materials Project

description: Nb3W3B4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded in a square co-planar geometry to four B3- atoms. There are a spread of Nb–B bond distances ranging from 2.47–2.52 Å. In the second Nb2+ site, Nb2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are four shorter (2.44 Å) and two longer (2.50 Å) Nb–B bond lengths. There are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are four shorter (2.41 Å) and two longer (2.49 Å) W–B bond lengths. In the second W2+ site, W2+ is bonded in a hexagonal planar geometry to six B3- atoms. There are four shorter (2.39 Å) and two longer (2.47 Å) W–B bond lengths. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Nb2+, six W2+, and one B3- atom. The B–B bond length is 1.90 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to four Nb2+, four equivalent W2+, and one B3- atom. In the third B3- site, B3- is bonded in a 9-coordinate geometry to four Nb2+, four W2+, and one B3- atom. The B–B bond length is 1.95 Å.
DOI: 10.17188/1676998
title: Materials Data on CsCoPO4 by Materials Project

description: CsCoPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.67 Å. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.96–1.98 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CoO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Cs1+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Cs1+, one Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Cs1+, one Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Co2+, and one P5+ atom.
DOI: 10.17188/1676999
title: Materials Data on Mn2InCuTe4 by Materials Project

description: Mn2CuInTe4 is alpha Po-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mn2+ is bonded to six Te2- atoms to form MnTe6 octahedra that share corners with six equivalent MnTe6 octahedra, edges with four equivalent MnTe6 octahedra, edges with four equivalent CuTe6 octahedra, and edges with four equivalent InTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are two shorter (2.92 Å) and four longer (2.93 Å) Mn–Te bond lengths. Cu1+ is bonded to six Te2- atoms to form CuTe6 octahedra that share corners with two equivalent InTe6 octahedra, corners with four equivalent CuTe6 octahedra, edges with four equivalent InTe6 octahedra, and edges with eight equivalent MnTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.74 Å) and four longer (2.93 Å) Cu–Te bond lengths. In3+ is bonded to six Te2- atoms to form InTe6 octahedra that share corners with two equivalent CuTe6 octahedra, corners with four equivalent InTe6 octahedra, edges with four equivalent CuTe6 octahedra, and edges with eight equivalent MnTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.93 Å) and two longer (3.10 Å) In–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Mn2+, two equivalent Cu1+, and two equivalent In3+ atoms to form a mixture of corner and edge-sharing TeMn2In2Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to four equivalent Mn2+, one Cu1+, and one In3+ atom to form TeMn4InCu octahedra that share corners with six equivalent TeMn4InCu octahedra and edges with twelve TeMn2In2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third Te2- site, Te2- is bonded to two equivalent Mn2+, two equivalent Cu1+, and two equivalent In3+ atoms to form TeMn2In2Cu2 octahedra that share corners with six TeMn2In2Cu2 octahedra and edges with twelve TeMn4InCu octahedra. The corner-sharing octahedral tilt angles are 0°. Both Te–Cu bond lengths are 2.93 Å. Both Te–In bond lengths are 2.93 Å.
DOI: 10.17188/1677000
title: Materials Data on Cr5InSe8 by Materials Project

description: Cr5InSe8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Cr–Se bond lengths are 2.53 Å. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.50–2.63 Å. In the third Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.49–2.66 Å. In1+ is bonded in a 4-coordinate geometry to four equivalent Se2- atoms. All In–Se bond lengths are 3.51 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Cr3+ atoms. In the second Se2- site, Se2- is bonded to five Cr3+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Cr3+ and two equivalent In1+ atoms. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms.
DOI: 10.17188/1677001
title: Materials Data on Nd3Cd by Materials Project

description: Nd3Cd is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to eight Nd and four equivalent Cd atoms to form distorted NdNd8Cd4 cuboctahedra that share corners with twelve equivalent NdNd8Cd4 cuboctahedra, edges with eight equivalent CdNd12 cuboctahedra, edges with sixteen NdNd8Cd4 cuboctahedra, faces with four equivalent CdNd12 cuboctahedra, and faces with fourteen NdNd8Cd4 cuboctahedra. There are four shorter (3.50 Å) and four longer (3.55 Å) Nd–Nd bond lengths. All Nd–Cd bond lengths are 3.55 Å. In the second Nd site, Nd is bonded to eight equivalent Nd and four equivalent Cd atoms to form distorted NdNd8Cd4 cuboctahedra that share corners with four equivalent NdNd8Cd4 cuboctahedra, corners with eight equivalent CdNd12 cuboctahedra, edges with twenty-four NdNd8Cd4 cuboctahedra, faces with six equivalent CdNd12 cuboctahedra, and faces with twelve NdNd8Cd4 cuboctahedra. All Nd–Cd bond lengths are 3.50 Å. Cd is bonded to twelve Nd atoms to form CdNd12 cuboctahedra that share corners with four equivalent CdNd12 cuboctahedra, corners with eight equivalent NdNd8Cd4 cuboctahedra, edges with eight equivalent CdNd12 cuboctahedra, edges with sixteen equivalent NdNd8Cd4 cuboctahedra, faces with four equivalent CdNd12 cuboctahedra, and faces with fourteen NdNd8Cd4 cuboctahedra.
DOI: 10.17188/1677002
title: Materials Data on CoHC4N3O7 by Materials Project

description: CoC4N3HO7 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Co2+ is bonded in a distorted octahedral geometry to two N+1.67- and four O2- atoms. There are one shorter (1.94 Å) and one longer (2.17 Å) Co–N bond lengths. There are a spread of Co–O bond distances ranging from 1.65–2.15 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two N+1.67- atoms. There is one shorter (1.32 Å) and one longer (1.33 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.67- and one O2- atom. There is one shorter (1.38 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.23 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.67- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.24 Å. There are three inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a trigonal planar geometry to one Co2+ and two C4+ atoms. In the second N+1.67- site, N+1.67- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.05 Å. In the third N+1.67- site, N+1.67- is bonded in a 3-coordinate geometry to one Co2+ and two C4+ atoms. H1+ is bonded in a distorted linear geometry to one N+1.67- and one O2- atom. The H–O bond length is 1.65 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Co2+ and one O2- atom. The O–O bond length is 2.67 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C4+, one H1+, and one O2- atom. The O–O bond length is 2.94 Å. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Co2+, one C4+, and one O2- atom. The O–O bond length is 2.54 Å. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.70 Å) and one longer (2.95 Å) O–O bond lengths. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Co2+ and one O2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C4+ and one O2- atom.
DOI: 10.17188/1677003
title: Materials Data on Li4MgNi3O8 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: 10.17188/1677004
title: Materials Data on Li2Al by Materials Project

description: Li2Al crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Li2Al sheets oriented in the (0, 1, 0) direction. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to four equivalent Al atoms. There are two shorter (2.73 Å) and two longer (2.89 Å) Li–Al bond lengths. In the second Li site, Li is bonded in a 2-coordinate geometry to two equivalent Al atoms. Both Li–Al bond lengths are 2.81 Å. Al is bonded in a 9-coordinate geometry to six Li atoms.
DOI: 10.17188/1677005
title: Materials Data on Y(CoB)4 by Materials Project

description: Y(CoB)4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Y3+ is bonded in a 12-coordinate geometry to twelve equivalent B3- atoms. There are eight shorter (2.87 Å) and four longer (2.89 Å) Y–B bond lengths. Co+2.25+ is bonded in a 5-coordinate geometry to five equivalent B3- atoms. There are two shorter (2.04 Å) and three longer (2.10 Å) Co–B bond lengths. B3- is bonded in a 6-coordinate geometry to three equivalent Y3+, five equivalent Co+2.25+, and one B3- atom. The B–B bond length is 1.75 Å.
DOI: 10.17188/1677006
title: Materials Data on ErGa3 by Materials Project

description: ErGa3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded to twelve equivalent Ga atoms to form a mixture of face and corner-sharing ErGa12 cuboctahedra. There are six shorter (3.03 Å) and six longer (3.11 Å) Er–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to four equivalent Er and six equivalent Ga atoms. There are two shorter (2.81 Å) and four longer (2.82 Å) Ga–Ga bond lengths.
DOI: 10.17188/1677007
title: Materials Data on Ca3Hg by Materials Project

description: Ca3Hg is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 2-coordinate geometry to three equivalent Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.16–3.56 Å. In the second Ca site, Ca is bonded in a distorted bent 150 degrees geometry to two equivalent Hg atoms. There are one shorter (3.11 Å) and one longer (3.15 Å) Ca–Hg bond lengths. Hg is bonded in a 8-coordinate geometry to eight Ca atoms.
DOI: 10.17188/1677008
title: Materials Data on VCdPHO6 by Materials Project

description: VCdPHO6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one CdHO5 square pyramid, corners with two equivalent PO4 tetrahedra, and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.66–2.00 Å. Cd2+ is bonded to one H1+ and five O2- atoms to form distorted CdHO5 square pyramids that share corners with four equivalent PO4 tetrahedra, a cornercorner with one VO5 trigonal bipyramid, and edges with two equivalent CdHO5 square pyramids. The Cd–H bond length is 2.45 Å. There are a spread of Cd–O bond distances ranging from 2.26–2.31 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CdHO5 square pyramids and corners with two equivalent VO5 trigonal bipyramids. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. H1+ is bonded in a single-bond geometry to one Cd2+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one Cd2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one P5+ atom.
DOI: 10.17188/1677009
title: Materials Data on CaTlCu3Se4 by Materials Project

description: CaCu3TlSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent Se2- atoms to form CaSe4 tetrahedra that share corners with four equivalent TlSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Ca–Se bond lengths are 2.75 Å. Cu+1.67+ is bonded to four equivalent Se2- atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent CaSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent TlSe4 tetrahedra. All Cu–Se bond lengths are 2.65 Å. Tl1+ is bonded to four equivalent Se2- atoms to form TlSe4 tetrahedra that share corners with four equivalent CaSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Tl–Se bond lengths are 2.60 Å. Se2- is bonded in a distorted pentagonal planar geometry to one Ca2+, three equivalent Cu+1.67+, and one Tl1+ atom.
DOI: 10.17188/1677011
title: Materials Data on Li5MnCr3O8 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: 10.17188/1677012
title: Materials Data on NbCr3(CuS4)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: 10.17188/1677015
title: Materials Data on Ba3(P3O13)2 by Materials Project

description: Ba3(P3O13)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.26 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.06 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.66 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ba, one P, and one O atom. The O–O bond length is 1.47 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two P atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to two equivalent Ba and one O atom. The O–O bond length is 1.35 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.27 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two equivalent Ba and one O atom. In the tenth O site, O is bonded in a single-bond geometry to one P atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one O atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the thirteenth O site, O is bonded in a single-bond geometry to one Ba and one P atom.
DOI: 10.17188/1677016
title: Materials Data on Li24Mn5Cr7O36 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: 10.17188/1677017
title: Materials Data on Ho2B3O8 by Materials Project

description: Ho2B3O8 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ho is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ho–O bond distances ranging from 2.31–2.42 Å. There are two inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ho and two B atoms. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Ho and one B atom. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Ho and one B atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ho and two equivalent B atoms.
DOI: 10.17188/1677018
title: Materials Data on H7C2S2N4ClO3 by Materials Project

description: (C2N4H7S2O3)2Cl2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules and four C2N4H7S2O3 clusters. In each C2N4H7S2O3 cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one N1- and two S2- atoms. The C–N bond length is 1.30 Å. There is one shorter (1.74 Å) and one longer (1.80 Å) C–S bond length. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N1- and one S2- atom. There is one shorter (1.31 Å) and one longer (1.35 Å) C–N bond length. The C–S bond length is 1.73 Å. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the second N1- site, N1- is bonded in a 2-coordinate geometry to one C4+, one N1-, and one H1+ atom. The N–N bond length is 1.36 Å. The N–H bond length is 1.06 Å. In the third N1- site, N1- is bonded in a distorted single-bond geometry to one C4+ and one N1- atom. In the fourth N1- site, N1- is bonded in a trigonal planar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.60 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a distorted linear geometry to one N1- and one O2- atom. The H–O bond length is 1.66 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to two C4+ atoms. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to one C4+, one N1-, and two O2- atoms. Both S–O bond lengths are 1.44 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms.
DOI: 10.17188/1677019
title: Materials Data on La2AgO4 by Materials Project

description: La2AgO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.17–3.01 Å. Ag2+ is bonded to six O2- atoms to form corner-sharing AgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.06 Å) and two longer (2.53 Å) Ag–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five equivalent La3+ and one Ag2+ atom. In the second O2- site, O2- is bonded to four equivalent La3+ and two equivalent Ag2+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°.