cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1717584
title: Materials Data on K2AlSO4F3 by Materials Project

description: K2AlSO4F3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to five O2- and four F1- atoms. There are a spread of K–O bond distances ranging from 2.71–3.34 Å. There are a spread of K–F bond distances ranging from 2.75–3.01 Å. Al3+ is bonded to two equivalent O2- and four F1- atoms to form AlO2F4 octahedra that share corners with two equivalent AlO2F4 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. Both Al–O bond lengths are 1.93 Å. There is two shorter (1.78 Å) and two longer (1.88 Å) Al–F bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent AlO2F4 octahedra. The corner-sharing octahedral tilt angles are 49°. There is two shorter (1.46 Å) and two longer (1.52 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Al3+, and one S6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Al3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Al3+ atoms.
DOI: 10.17188/1717585
title: Materials Data on Fe3O5F 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: 10.17188/1717586
title: Materials Data on Rb2CeBr5 by Materials Project

description: Rb2CeBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.48–3.74 Å. Ce3+ is bonded to seven Br1- atoms to form distorted edge-sharing CeBr7 pentagonal bipyramids. There are a spread of Ce–Br bond distances ranging from 2.96–3.06 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Ce3+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Ce3+ atoms. In the third Br1- site, Br1- is bonded to four equivalent Rb1+ and one Ce3+ atom to form a mixture of distorted edge, face, and corner-sharing BrRb4Ce trigonal bipyramids. In the fourth Br1- site, Br1- is bonded to four equivalent Rb1+ and one Ce3+ atom to form a mixture of distorted edge, face, and corner-sharing BrRb4Ce trigonal bipyramids.
DOI: 10.17188/1717587
title: Materials Data on BaSr3(SnO3)4 by Materials Project

description: BaSr3(SnO3)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra and faces with eight SnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.73–3.25 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.96 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–3.25 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–3.20 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SnO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–21°. There are a spread of Sn–O bond distances ranging from 2.08–2.11 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SnO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–21°. There are a spread of Sn–O bond distances ranging from 2.08–2.11 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, three Sr2+, and two Sn4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Sr2+, and two Sn4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, three Sr2+, and two Sn4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Sr2+, and two Sn4+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing OBa2Sr2Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the sixth O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing OBa2Sr2Sn2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the seventh O2- site, O2- is bonded to four Sr2+ and two equivalent Sn4+ atoms to form distorted corner-sharing OSr4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1717588
title: Materials Data on Sn4As3 by Materials Project

description: Sn4As3 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four 7440-31-5 molecules and two Sn2As3 clusters. In each Sn2As3 cluster, Sn+2.25+ is bonded in a single-bond geometry to one As3- atom. The Sn–As bond length is 2.64 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a linear geometry to two equivalent As3- atoms. Both As–As bond lengths are 2.30 Å. In the second As3- site, As3- is bonded in a linear geometry to one Sn+2.25+ and one As3- atom.
DOI: 10.17188/1717589
title: Materials Data on TbBiTe3 by Materials Project

description: TbBiTe3 is Calaverite-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three TbBiTe3 sheets oriented in the (0, 0, 1) direction. Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share corners with three equivalent BiTe6 octahedra, edges with three equivalent BiTe6 octahedra, and edges with six equivalent TbTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (3.03 Å) and three longer (3.21 Å) Tb–Te bond lengths. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent TbTe6 octahedra, edges with three equivalent TbTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (3.06 Å) and three longer (3.37 Å) Bi–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Tb3+ and three equivalent Bi3+ atoms to form distorted edge-sharing TeTb3Bi3 octahedra. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Tb3+ atoms.
DOI: 10.17188/1717590
title: Materials Data on LaYbMg2 by Materials Project

description: Mg2YbLa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent La atoms. All Mg–Yb bond lengths are 3.42 Å. All Mg–La bond lengths are 3.42 Å. Yb is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. La is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1717591
title: Materials Data on Zr5GeSb3 by Materials Project

description: Zr5GeSb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Sb atoms. All Zr–Sb bond lengths are 3.06 Å. In the second Zr site, Zr is bonded to two equivalent Ge and five equivalent Sb atoms to form a mixture of distorted edge, corner, and face-sharing ZrGe2Sb5 pentagonal bipyramids. Both Zr–Ge bond lengths are 2.74 Å. There are a spread of Zr–Sb bond distances ranging from 2.97–3.15 Å. Ge is bonded to six equivalent Zr atoms to form face-sharing GeZr6 octahedra. Sb is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1717592
title: Materials Data on CsCrH24(SO10)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: 10.17188/1717593
title: Materials Data on YCr(WO4)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: 10.17188/1717594
title: Materials Data on PuCu6 by Materials Project

description: PuCu6 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pu is bonded in a 6-coordinate geometry to nineteen Cu atoms. There are a spread of Pu–Cu bond distances ranging from 2.86–3.38 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to four equivalent Pu and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.47–3.02 Å. In the second Cu site, Cu is bonded to three equivalent Pu and nine Cu atoms to form a mixture of edge, face, and corner-sharing CuPu3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.45–2.59 Å. In the third Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Pu and eight Cu atoms. There are two shorter (2.50 Å) and one longer (2.82 Å) Cu–Cu bond lengths. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Pu and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.44–3.00 Å. In the fifth Cu site, Cu is bonded to three equivalent Pu and nine Cu atoms to form a mixture of edge, face, and corner-sharing CuPu3Cu9 cuboctahedra. There are one shorter (2.45 Å) and one longer (2.57 Å) Cu–Cu bond lengths.
DOI: 10.17188/1717595
title: Materials Data on LiMn2(CO3)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1717597
title: Materials Data on Li3TiMn4O8 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: 10.17188/1717599
title: Materials Data on LiSb2F7 by Materials Project

description: LiSb2F7 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two LiSb2F7 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded in a square pyramidal geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.95–2.01 Å. Sb3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.97–2.34 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two equivalent Sb3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1717600
title: Materials Data on Eu3Re by Materials Project

description: Eu3Re is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 12-coordinate geometry to four equivalent Eu and four equivalent Re atoms. All Eu–Eu bond lengths are 3.32 Å. All Eu–Re bond lengths are 3.32 Å. In the second Eu site, Eu is bonded to eight equivalent Eu and four equivalent Re atoms to form EuEu8Re4 cuboctahedra that share corners with four equivalent EuEu8Re4 cuboctahedra, corners with eight equivalent ReEu12 cuboctahedra, edges with eight equivalent EuEu8Re4 cuboctahedra, faces with four equivalent EuEu8Re4 cuboctahedra, and faces with six equivalent ReEu12 cuboctahedra. All Eu–Re bond lengths are 3.52 Å. Re is bonded to twelve Eu atoms to form ReEu12 cuboctahedra that share corners with four equivalent ReEu12 cuboctahedra, corners with eight equivalent EuEu8Re4 cuboctahedra, edges with eight equivalent ReEu12 cuboctahedra, faces with four equivalent ReEu12 cuboctahedra, and faces with six equivalent EuEu8Re4 cuboctahedra.
DOI: 10.17188/1717601
title: Materials Data on Lu(Fe5Si)2 by Materials Project

description: LuFe10Si2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to sixteen Fe and four equivalent Si atoms. There are a spread of Lu–Fe bond distances ranging from 2.92–3.16 Å. All Lu–Si bond lengths are 3.06 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to one Lu, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.32–2.90 Å. Both Fe–Si bond lengths are 2.60 Å. In the second Fe site, Fe is bonded in a 10-coordinate geometry to one Lu, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.67 Å. Both Fe–Si bond lengths are 2.53 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Lu, eight Fe, and two equivalent Si atoms. All Fe–Fe bond lengths are 2.42 Å. Both Fe–Si bond lengths are 2.57 Å. In the fourth Fe site, Fe is bonded to two equivalent Lu, eight Fe, and two equivalent Si atoms to form distorted FeLu2Fe8Si2 cuboctahedra that share corners with four equivalent SiLu2Fe10 cuboctahedra, corners with ten equivalent FeLu2Fe8Si2 cuboctahedra, edges with two equivalent SiLu2Fe10 cuboctahedra, edges with four equivalent FeLu2Fe8Si2 cuboctahedra, faces with four equivalent SiLu2Fe10 cuboctahedra, and faces with six equivalent FeLu2Fe8Si2 cuboctahedra. Both Fe–Fe bond lengths are 2.37 Å. Both Fe–Si bond lengths are 2.38 Å. Si is bonded to two equivalent Lu and ten Fe atoms to form distorted SiLu2Fe10 cuboctahedra that share corners with six equivalent SiLu2Fe10 cuboctahedra, corners with eight equivalent FeLu2Fe8Si2 cuboctahedra, edges with three equivalent SiLu2Fe10 cuboctahedra, edges with four equivalent FeLu2Fe8Si2 cuboctahedra, a faceface with one SiLu2Fe10 cuboctahedra, and faces with eight equivalent FeLu2Fe8Si2 cuboctahedra.
DOI: 10.17188/1717602
title: Materials Data on Cs2S5O by Materials Project

description: Cs2S5O crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Cs2S5O sheet oriented in the (1, 0, 0) direction. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to one S and two equivalent O2- atoms. The Cs–S bond length is 3.55 Å. There are one shorter (3.07 Å) and one longer (3.28 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a distorted single-bond geometry to two equivalent S and one O2- atom. Both Cs–S bond lengths are 3.58 Å. The Cs–O bond length is 3.37 Å. There are five inequivalent S sites. In the first S site, S is bonded in a single-bond geometry to one S and one O2- atom. The S–S bond length is 2.00 Å. The S–O bond length is 1.54 Å. In the second S site, S is bonded in a distorted bent 120 degrees geometry to two S atoms. The S–S bond length is 2.33 Å. In the third S site, S is bonded in a 3-coordinate geometry to one Cs1+ and two S atoms. The S–S bond length is 2.05 Å. In the fourth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.04 Å. In the fifth S site, S is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one S atom. O2- is bonded in a 1-coordinate geometry to three Cs1+ and one S atom.
DOI: 10.17188/1717604
title: Materials Data on CsCoO2 by Materials Project

description: CsCoO2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve equivalent O2- atoms. All Cs–O bond lengths are 3.56 Å. Co3+ is bonded to four equivalent O2- atoms to form corner-sharing CoO4 tetrahedra. All Co–O bond lengths are 1.86 Å. O2- is bonded in a linear geometry to six equivalent Cs1+ and two equivalent Co3+ atoms.
DOI: 10.17188/1717605
title: Materials Data on Y3NiGe2 by Materials Project

description: Y3NiGe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to one Ni and five Ge atoms. The Y–Ni bond length is 2.84 Å. There are a spread of Y–Ge bond distances ranging from 2.98–3.19 Å. In the second Y site, Y is bonded in a 7-coordinate geometry to two equivalent Ni and five Ge atoms. Both Y–Ni bond lengths are 2.81 Å. There are a spread of Y–Ge bond distances ranging from 2.99–3.63 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to three equivalent Ni and five Ge atoms. There are one shorter (2.95 Å) and two longer (3.02 Å) Y–Ni bond lengths. There are a spread of Y–Ge bond distances ranging from 2.99–3.07 Å. Ni is bonded in a 9-coordinate geometry to six Y and three Ge atoms. There are one shorter (2.48 Å) and two longer (2.50 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Y and two equivalent Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Y and one Ni atom.
DOI: 10.17188/1717606
title: Materials Data on Na2V3(SeO)6 by Materials Project

description: (NaO3)2(VSe2)3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one NaO3 sheet oriented in the (0, 0, 1) direction and one VSe2 sheet oriented in the (0, 0, 1) direction. In the NaO3 sheet, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.24 Å) and two longer (2.26 Å) Na–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one O2- atom. The O–O bond length is 1.35 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent O2- atoms. In the VSe2 sheet, there are two inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six Se+0.67- atoms to form edge-sharing VSe6 octahedra. There are two shorter (2.55 Å) and four longer (2.58 Å) V–Se bond lengths. In the second V+4.67+ site, V+4.67+ is bonded to six Se+0.67- atoms to form edge-sharing VSe6 octahedra. There are four shorter (2.58 Å) and two longer (2.60 Å) V–Se bond lengths. There are two inequivalent Se+0.67- sites. In the first Se+0.67- site, Se+0.67- is bonded in a 3-coordinate geometry to three V+4.67+ atoms. In the second Se+0.67- site, Se+0.67- is bonded in a 4-coordinate geometry to three V+4.67+ atoms.
DOI: 10.17188/1717607
title: Materials Data on CdSn by Materials Project

description: Cd(Sn) crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cd is bonded to six equivalent Cd and six equivalent Sn atoms to form CdCd6Sn6 cuboctahedra that share corners with eighteen equivalent CdCd6Sn6 cuboctahedra, edges with six equivalent CdCd6Sn6 cuboctahedra, edges with twelve equivalent SnCd6Sn6 cuboctahedra, faces with eight equivalent CdCd6Sn6 cuboctahedra, and faces with twelve equivalent SnCd6Sn6 cuboctahedra. There are four shorter (3.34 Å) and two longer (3.35 Å) Cd–Cd bond lengths. There are two shorter (3.32 Å) and four longer (3.33 Å) Cd–Sn bond lengths. Sn is bonded to six equivalent Cd and six equivalent Sn atoms to form SnCd6Sn6 cuboctahedra that share corners with eighteen equivalent SnCd6Sn6 cuboctahedra, edges with six equivalent SnCd6Sn6 cuboctahedra, edges with twelve equivalent CdCd6Sn6 cuboctahedra, faces with eight equivalent SnCd6Sn6 cuboctahedra, and faces with twelve equivalent CdCd6Sn6 cuboctahedra. There are four shorter (3.34 Å) and two longer (3.35 Å) Sn–Sn bond lengths.
DOI: 10.17188/1717608
title: Materials Data on Li3Ni3SbO8 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: 10.17188/1717610
title: Materials Data on Na2Zn(GeSe3)2 by Materials Project

description: Na2Ge2ZnSe6 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four equivalent Se2- atoms. All Na–Se bond lengths are 3.08 Å. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share edges with two equivalent GeSe4 tetrahedra. All Zn–Se bond lengths are 2.52 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share an edgeedge with one ZnSe4 tetrahedra and an edgeedge with one GeSe4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.44 Å) Ge–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in an L-shaped geometry to two equivalent Ge4+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Na1+, one Zn2+, and one Ge4+ atom to form a mixture of corner and edge-sharing SeNa2ZnGe trigonal pyramids.
DOI: 10.17188/1717611
title: Materials Data on Li6Fe7O15 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