cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1678192
title: Materials Data on TeAsHXeNF11 by Materials Project

description: XeAsNHTeF11 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two XeAsNHTeF11 clusters. Xe is bonded in a linear geometry to one N and one F atom. The Xe–N bond length is 2.14 Å. The Xe–F bond length is 2.50 Å. As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.76–1.86 Å. N is bonded in a distorted single-bond geometry to one Xe, one H, and one Te atom. The N–H bond length is 1.04 Å. The N–Te bond length is 2.07 Å. H is bonded in a single-bond geometry to one N atom. Te is bonded in an octahedral geometry to one N and five F atoms. There are a spread of Te–F bond distances ranging from 1.86–1.89 Å. There are eleven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Te atom. In the second F site, F is bonded in a single-bond geometry to one Te atom. In the third F site, F is bonded in a single-bond geometry to one Te atom. In the fourth F site, F is bonded in a single-bond geometry to one Te atom. In the fifth F site, F is bonded in a single-bond geometry to one Te atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In the seventh F site, F is bonded in a single-bond geometry to one As atom. In the eighth F site, F is bonded in a single-bond geometry to one As atom. In the ninth F site, F is bonded in a single-bond geometry to one As atom. In the tenth F site, F is bonded in a single-bond geometry to one As atom. In the eleventh F site, F is bonded in a distorted bent 120 degrees geometry to one Xe and one As atom.
DOI: 10.17188/1678193
title: Materials Data on H13Se2N3O8 by Materials Project

description: H2N3H9Se2O7H2O crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four hydrogen molecules, four water molecules, and four N3H9Se2O7 clusters. In each N3H9Se2O7 cluster, there are three inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a distorted single-bond geometry to one Se2- and one O2- atom. The N–Se bond length is 2.28 Å. The N–O bond length is 1.19 Å. In the second N+2.33+ site, N+2.33+ is bonded in a distorted trigonal non-coplanar geometry to one H1+, one Se2-, and one O2- atom. The N–H bond length is 1.03 Å. The N–Se bond length is 1.95 Å. The N–O bond length is 1.40 Å. In the third N+2.33+ site, N+2.33+ is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.04–1.06 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ and one O2- atom. The H–O bond length is 1.77 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.72 Å) H–O bond length. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one N+2.33+ and three O2- atoms. There are a spread of Se–O bond distances ranging from 1.80–2.07 Å. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to one N+2.33+ and two O2- atoms. Both Se–O bond lengths are 1.70 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one H1+ and one Se2- atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one N+2.33+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two H1+ and one Se2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Se2- atom.
DOI: 10.17188/1678195
title: Materials Data on Ca2Br2F by Materials Project

description: Ca2Br2F crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Ca2Br2F cluster. Ca is bonded in a linear geometry to one Br and one F atom. The Ca–Br bond length is 2.55 Å. The Ca–F bond length is 2.15 Å. Br is bonded in a single-bond geometry to one Ca atom. F is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.17188/1678196
title: Materials Data on Ba3Yb(BO2)9 by Materials Project

description: Ba3Yb(BO2)9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two 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 2.78–3.05 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.77 Å) and three longer (2.93 Å) Ba–O bond lengths. Yb3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Yb–O bond lengths are 2.34 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Yb3+, and one B3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms.
DOI: 10.17188/1678198
title: Materials Data on UAlCo by Materials Project

description: UCoAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 5-coordinate geometry to five Co and six Al atoms. There are one shorter (2.76 Å) and four longer (2.82 Å) U–Co bond lengths. There are two shorter (3.01 Å) and four longer (3.14 Å) U–Al bond lengths. In the second U site, U is bonded in a 5-coordinate geometry to five Co and six Al atoms. There are a spread of U–Co bond distances ranging from 2.78–2.82 Å. There are two shorter (3.01 Å) and four longer (3.14 Å) U–Al bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to six U and three Al atoms. There are two shorter (2.56 Å) and one longer (2.57 Å) Co–Al bond lengths. In the second Co site, Co is bonded in a 9-coordinate geometry to three U and six Al atoms. There are four shorter (2.54 Å) and two longer (2.55 Å) Co–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to six U, four Co, and two equivalent Al atoms. Both Al–Al bond lengths are 2.68 Å. In the second Al site, Al is bonded in a 4-coordinate geometry to six U, four Co, and two Al atoms. The Al–Al bond length is 2.69 Å.
DOI: 10.17188/1678199
title: Materials Data on VFe4 by Materials Project

description: VFe4 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. V is bonded in a 8-coordinate geometry to four equivalent Fe atoms. All V–Fe bond lengths are 2.49 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 8-coordinate geometry to two equivalent V and two equivalent Fe atoms. Both Fe–Fe bond lengths are 2.46 Å. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. All Fe–Fe bond lengths are 2.48 Å.
DOI: 10.17188/1678200
title: Materials Data on Sr3Co2O9 by Materials Project

description: Sr3Co2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.81 Å. In the second Sr site, Sr is bonded to twelve O atoms to form a mixture of face and corner-sharing SrO12 cuboctahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.94 Å. Co is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.90–2.59 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to four Sr and two equivalent Co atoms. In the second O site, O is bonded to four equivalent Sr, one Co, and one O atom to form a mixture of distorted edge and corner-sharing OSr4CoO octahedra. The corner-sharing octahedra tilt angles range from 1–25°. The O–O bond length is 1.36 Å. In the third O site, O is bonded in a linear geometry to one Sr and one O atom. In the fourth O site, O is bonded in a 6-coordinate geometry to four Sr and two equivalent Co atoms. In the fifth O site, O is bonded to four equivalent Sr and two equivalent Co atoms to form a mixture of distorted edge and corner-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1678201
title: Materials Data on Sn2GeTe3 by Materials Project

description: Sn2GeTe3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share corners with three equivalent SnTe6 octahedra, corners with three equivalent GeTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with nine equivalent SnTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are three shorter (3.18 Å) and three longer (3.20 Å) Sn–Te bond lengths. Ge2+ is bonded to six equivalent Te2- atoms to form GeTe6 octahedra that share corners with six equivalent SnTe6 octahedra, edges with six equivalent SnTe6 octahedra, and edges with six equivalent GeTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ge–Te bond lengths are 3.05 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Sn2+ and three equivalent Ge2+ atoms to form a mixture of edge and corner-sharing TeSn3Ge3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to six equivalent Sn2+ atoms to form a mixture of edge and corner-sharing TeSn6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1678202
title: Materials Data on CeNbO2 by Materials Project

description: CeNbO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ce is bonded to six equivalent O atoms to form edge-sharing CeO6 octahedra. There are two shorter (2.35 Å) and four longer (2.42 Å) Ce–O bond lengths. Nb is bonded in a square co-planar geometry to four equivalent O atoms. All Nb–O bond lengths are 2.19 Å. O is bonded to three equivalent Ce and two equivalent Nb atoms to form a mixture of distorted edge and corner-sharing OCe3Nb2 trigonal bipyramids.
DOI: 10.17188/1678203
title: Materials Data on Er2InAu2 by Materials Project

description: Er2Au2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent In atoms. There are two shorter (2.91 Å) and four longer (3.02 Å) Er–Au bond lengths. All Er–In bond lengths are 3.48 Å. Au is bonded in a 9-coordinate geometry to six equivalent Er, one Au, and two equivalent In atoms. The Au–Au bond length is 2.89 Å. Both Au–In bond lengths are 3.14 Å. In is bonded to eight equivalent Er and four equivalent Au atoms to form a mixture of distorted face and corner-sharing InEr8Au4 cuboctahedra.
DOI: 10.17188/1678205
title: Materials Data on LaP2H2CO6 by Materials Project

description: LaCP2H2O6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.64 Å. C3- is bonded in a distorted tetrahedral geometry to two equivalent P5+ and two H1+ atoms. Both C–P bond lengths are 1.81 Å. Both C–H bond lengths are 1.10 Å. P5+ is bonded to one C3- and three O2- atoms to form corner-sharing PCO3 tetrahedra. There is one shorter (1.52 Å) and two longer (1.56 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one P5+ atom.
DOI: 10.17188/1678206
title: Materials Data on V3(O2F)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: 10.17188/1678207
title: Materials Data on SrPuO3 by Materials Project

description: SrPuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent PuO6 octahedra. All Sr–O bond lengths are 3.09 Å. Pu4+ is bonded to six equivalent O2- atoms to form PuO6 octahedra that share corners with six equivalent PuO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pu–O bond lengths are 2.18 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Pu4+ atoms.
DOI: 10.17188/1678208
title: Materials Data on Li4Ti3V3(WO8)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: 10.17188/1678209
title: Materials Data on Lu2Cu(GeO3)4 by Materials Project

description: Lu2Cu(GeO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.20–2.64 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with eight GeO4 tetrahedra. There are four shorter (1.99 Å) and two longer (2.72 Å) Cu–O bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–76°. There are a spread of Ge–O bond distances ranging from 1.74–1.81 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–76°. There is two shorter (1.76 Å) and two longer (1.79 Å) Ge–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Lu3+, one Cu2+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Lu3+, one Cu2+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Ge4+ atom.
DOI: 10.6084/m9.figshare.13670836
title: AST report of B. contaminans SBC01

description: AST report of <i>Burkholderia contaminans</i> SBC01<br>
DOI: 10.6084/m9.figshare.13670836.v1
title: AST report of B. contaminans SBC01

description: AST report of <i>Burkholderia contaminans</i> SBC01<br>
DOI: 10.17188/1678211
title: Materials Data on Ti8Cu3Ni by Materials Project

description: Ti2Ni(Ti2Cu)3 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of three Ti2Cu sheets oriented in the (0, 0, 1) direction and one Ti2Ni sheet oriented in the (0, 0, 1) direction. In each Ti2Cu sheet, there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to four equivalent Cu atoms. All Ti–Cu bond lengths are 2.69 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to four equivalent Cu atoms. All Ti–Cu bond lengths are 2.72 Å. Cu is bonded in a distorted body-centered cubic geometry to eight Ti atoms. In the Ti2Ni sheet, Ti is bonded in a 12-coordinate geometry to four equivalent Ni atoms. All Ti–Ni bond lengths are 2.63 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Ti atoms.
DOI: 10.17188/1678212
title: Materials Data on Rb3I2Br by Materials Project

description: Rb3I2Br is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to four equivalent I1- and two equivalent Br1- atoms to form a mixture of edge and corner-sharing RbI4Br2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are two shorter (3.69 Å) and two longer (3.78 Å) Rb–I bond lengths. Both Rb–Br bond lengths are 3.53 Å. In the second Rb1+ site, Rb1+ is bonded to four equivalent I1- and two equivalent Br1- atoms to form a mixture of edge and corner-sharing RbI4Br2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Rb–I bond lengths are 3.69 Å. Both Rb–Br bond lengths are 3.68 Å. I1- is bonded to six Rb1+ atoms to form IRb6 octahedra that share corners with two equivalent BrRb6 octahedra, corners with four equivalent IRb6 octahedra, edges with five equivalent BrRb6 octahedra, and edges with seven equivalent IRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. Br1- is bonded to six Rb1+ atoms to form BrRb6 octahedra that share corners with two equivalent BrRb6 octahedra, corners with four equivalent IRb6 octahedra, edges with two equivalent BrRb6 octahedra, and edges with ten equivalent IRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.
DOI: 10.17188/1678213
title: Materials Data on MoP2O7 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: 10.17188/1678214
title: Materials Data on Ti3Cr2Fe(PO4)6 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: 10.17188/1678216
title: Materials Data on VOF3 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: 10.17188/1678217
title: Materials Data on Y(GaFe)6 by Materials Project

description: YFe6Ga6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y is bonded to twelve Fe and eight Ga atoms to form distorted YGa8Fe12 hexagonal bipyramids that share corners with eight equivalent YGa8Fe12 hexagonal bipyramids, faces with twenty-four FeY2Ga6Fe4 cuboctahedra, and faces with two equivalent YGa8Fe12 hexagonal bipyramids. There are four shorter (3.28 Å) and eight longer (3.30 Å) Y–Fe bond lengths. There are a spread of Y–Ga bond distances ranging from 2.85–2.99 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Y, four equivalent Fe, and six Ga atoms to form distorted FeY2Ga6Fe4 cuboctahedra that share corners with fourteen FeY2Ga6Fe4 cuboctahedra, edges with seven FeY2Ga6Fe4 cuboctahedra, faces with nine FeY2Ga6Fe4 cuboctahedra, and faces with four equivalent YGa8Fe12 hexagonal bipyramids. All Fe–Fe bond lengths are 2.51 Å. There are a spread of Fe–Ga bond distances ranging from 2.57–2.64 Å. In the second Fe site, Fe is bonded to two equivalent Y, four Fe, and six Ga atoms to form distorted FeY2Ga6Fe4 cuboctahedra that share corners with fourteen FeY2Ga6Fe4 cuboctahedra, edges with six FeY2Ga6Fe4 cuboctahedra, faces with ten FeY2Ga6Fe4 cuboctahedra, and faces with four equivalent YGa8Fe12 hexagonal bipyramids. Both Fe–Fe bond lengths are 2.53 Å. There are two shorter (2.55 Å) and four longer (2.61 Å) Fe–Ga bond lengths. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to one Y, six Fe, and one Ga atom. The Ga–Y bond length is 2.85 Å. There are four shorter (2.61 Å) and two longer (2.64 Å) Ga–Fe bond lengths. The Ga–Ga bond length is 2.83 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to one Y, six Fe, and one Ga atom. The Ga–Y bond length is 2.85 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to one Y, six Fe, and three Ga atoms. There are one shorter (2.72 Å) and two longer (2.89 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Y, six Fe, and two equivalent Ga atoms. In the fifth Ga site, Ga is bonded in a 1-coordinate geometry to one Y, six Fe, and one Ga atom. Both Ga–Fe bond lengths are 2.64 Å. The Ga–Ga bond length is 2.83 Å.
DOI: 10.17188/1678218
title: Materials Data on Li6FeO5F 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