cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1742898
title: Materials Data on Ti4FeBi3O14 by Materials Project

description: Ti4FeBi3O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with six equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Ti–O bond lengths are 1.98 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with four equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–48°. All Ti–O bond lengths are 1.98 Å. Fe3+ is bonded in a distorted linear geometry to eight O2- atoms. There are two shorter (1.90 Å) and six longer (2.55 Å) Fe–O bond lengths. Bi3+ is bonded to eight O2- atoms to form BiO8 hexagonal bipyramids that share edges with four equivalent BiO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are two shorter (2.34 Å) and six longer (2.54 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Fe3+ and three equivalent Bi3+ atoms to form distorted corner-sharing OFeBi3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+, one Fe3+, and one Bi3+ atom.
DOI: 10.17188/1742899
title: Materials Data on CaAgAsO4 by Materials Project

description: CaAgAsO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent AsO4 tetrahedra and edges with two equivalent CaO6 octahedra. There are two shorter (2.34 Å) and four longer (2.42 Å) Ca–O bond lengths. Ag1+ is bonded in a 6-coordinate geometry to four O2- atoms. There are two shorter (2.30 Å) and two longer (2.59 Å) Ag–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There is two shorter (1.71 Å) and two longer (1.74 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ag1+, and one As5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Ag1+, and one As5+ atom.
DOI: 10.17188/1742901
title: Materials Data on PmCd3 by Materials Project

description: PmCd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pm is bonded to twelve Cd atoms to form a mixture of face and corner-sharing PmCd12 cuboctahedra. There are six shorter (3.23 Å) and six longer (3.38 Å) Pm–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 12-coordinate geometry to four equivalent Pm and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.15–3.49 Å. In the second Cd site, Cd is bonded in a 12-coordinate geometry to four equivalent Pm and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.15–3.49 Å. In the third Cd site, Cd is bonded in a 12-coordinate geometry to four equivalent Pm and eight Cd atoms.
DOI: 10.17188/1742902
title: Materials Data on Rb2U(PtSe2)3 by Materials Project

description: Rb2U(PtSe2)3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.45 Å) and four longer (3.46 Å) Rb–Se bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.71–4.20 Å. U6+ is bonded in a distorted pentagonal pyramidal geometry to six Se2- atoms. There are four shorter (2.84 Å) and two longer (2.87 Å) U–Se bond lengths. There are two inequivalent Pt+1.33+ sites. In the first Pt+1.33+ site, Pt+1.33+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.51 Å) and two longer (2.52 Å) Pt–Se bond lengths. In the second Pt+1.33+ site, Pt+1.33+ is bonded in a rectangular see-saw-like geometry to four equivalent Se2- atoms. All Pt–Se bond lengths are 2.50 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+, one U6+, and two Pt+1.33+ atoms. In the second Se2- site, Se2- is bonded to three Rb1+, one U6+, and two equivalent Pt+1.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SeRb3UPt2 octahedra. The corner-sharing octahedra tilt angles range from 29–78°.
DOI: 10.17188/1742903
title: Materials Data on Sr2AlGaSn2O7 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: 10.17188/1742904
title: Materials Data on Na3MnP8O23 by Materials Project

description: Na3MnP8O23 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six PO4 tetrahedra and edges with four equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.41–2.59 Å. Mn3+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Mn–O bond lengths are 2.03 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There is one shorter (1.48 Å) and three longer (1.58 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1742905
title: Materials Data on U(AlCu)6 by Materials Project

description: UCu6Al6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. U is bonded in a 4-coordinate geometry to eight Cu and twelve Al atoms. There are four shorter (3.04 Å) and four longer (3.31 Å) U–Cu bond lengths. There are eight shorter (3.23 Å) and four longer (3.36 Å) U–Al bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent U, four equivalent Cu, and four equivalent Al atoms. All Cu–Cu bond lengths are 2.70 Å. All Cu–Al bond lengths are 2.43 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to one U, three Cu, and six Al atoms. The Cu–Cu bond length is 2.64 Å. There are a spread of Cu–Al bond distances ranging from 2.62–2.73 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, four equivalent Cu, and six Al atoms. There are two shorter (2.51 Å) and four longer (2.61 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, six Cu, and four Al atoms. There are one shorter (2.76 Å) and one longer (3.00 Å) Al–Al bond lengths.
DOI: 10.17188/1742906
title: Materials Data on BCl by Materials Project

description: BCl crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of forty-eight chloroborane molecules. B is bonded in a single-bond geometry to one Cl atom. The B–Cl bond length is 1.75 Å. Cl is bonded in a single-bond geometry to one B atom.
DOI: 10.17188/1742907
title: Materials Data on SmTh by Materials Project

description: ThSm crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to six equivalent Th and six Sm atoms to form ThSm6Th6 cuboctahedra that share corners with twelve ThSm6Th6 cuboctahedra, edges with twelve ThSm6Th6 cuboctahedra, edges with twelve SmSm6Th6 cuboctahedra, faces with six equivalent ThSm6Th6 cuboctahedra, and faces with twelve SmSm6Th6 cuboctahedra. All Th–Th bond lengths are 3.57 Å. All Th–Sm bond lengths are 3.61 Å. In the second Th site, Th is bonded to ten equivalent Th and six Sm atoms to form ThSm6Th10 cuboctahedra that share corners with ten SmSm6Th6 cuboctahedra, corners with twelve ThSm6Th6 cuboctahedra, edges with eight SmSm6Th6 cuboctahedra, edges with sixteen ThSm6Th6 cuboctahedra, faces with sixteen equivalent ThSm6Th10 cuboctahedra, and faces with eighteen SmSm6Th6 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.57–7.15 Å. All Th–Sm bond lengths are 3.61 Å. There are three inequivalent Sm sites. In the first Sm site, Sm is bonded to six equivalent Th and six equivalent Sm atoms to form SmSm6Th6 cuboctahedra that share corners with twelve SmSm6Th6 cuboctahedra, edges with twelve equivalent ThSm6Th6 cuboctahedra, edges with twelve SmSm6Th6 cuboctahedra, faces with six equivalent SmSm6Th6 cuboctahedra, and faces with twelve equivalent ThSm6Th6 cuboctahedra. All Sm–Sm bond lengths are 3.57 Å. In the second Sm site, Sm is bonded to six Th and six equivalent Sm atoms to form SmSm6Th6 cuboctahedra that share corners with five equivalent ThSm6Th10 cuboctahedra, corners with twelve SmSm6Th6 cuboctahedra, edges with ten ThSm6Th6 cuboctahedra, edges with twelve SmSm6Th6 cuboctahedra, faces with six equivalent SmSm6Th6 cuboctahedra, and faces with fifteen ThSm6Th6 cuboctahedra. All Sm–Th bond lengths are 3.61 Å. All Sm–Sm bond lengths are 3.57 Å. In the third Sm site, Sm is bonded to six Th and six equivalent Sm atoms to form SmSm6Th6 cuboctahedra that share corners with five equivalent ThSm6Th10 cuboctahedra, corners with twelve SmSm6Th6 cuboctahedra, edges with ten ThSm6Th6 cuboctahedra, edges with twelve SmSm6Th6 cuboctahedra, faces with six equivalent SmSm6Th6 cuboctahedra, and faces with fifteen ThSm6Th6 cuboctahedra. All Sm–Sm bond lengths are 3.57 Å.
DOI: 10.17188/1742909
title: Materials Data on MgCd by Materials Project

description: MgCd crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six Cd atoms to form distorted MgMg6Cd6 cuboctahedra that share corners with six equivalent CdMg7Cd5 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with nine MgMg5Cd7 cuboctahedra, edges with nine CdMg7Cd5 cuboctahedra, faces with eight MgMg6Cd6 cuboctahedra, and faces with twelve CdMg7Cd5 cuboctahedra. There are two shorter (3.14 Å) and four longer (3.24 Å) Mg–Mg bond lengths. There are a spread of Mg–Cd bond distances ranging from 3.06–3.11 Å. In the second Mg site, Mg is bonded to five Mg and seven Cd atoms to form distorted MgMg5Cd7 cuboctahedra that share corners with six equivalent MgMg5Cd7 cuboctahedra, corners with twelve CdMg7Cd5 cuboctahedra, edges with eight CdMg7Cd5 cuboctahedra, edges with ten MgMg6Cd6 cuboctahedra, faces with nine MgMg6Cd6 cuboctahedra, and faces with eleven CdMg7Cd5 cuboctahedra. There are one shorter (3.10 Å) and two longer (3.24 Å) Mg–Mg bond lengths. There are a spread of Mg–Cd bond distances ranging from 3.07–3.18 Å. In the third Mg site, Mg is bonded to five Mg and seven Cd atoms to form distorted MgMg5Cd7 cuboctahedra that share corners with six equivalent CdMg7Cd5 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with seven MgMg6Cd6 cuboctahedra, edges with eleven CdMg7Cd5 cuboctahedra, faces with nine MgMg6Cd6 cuboctahedra, and faces with eleven CdMg7Cd5 cuboctahedra. Both Mg–Mg bond lengths are 3.24 Å. There are a spread of Mg–Cd bond distances ranging from 3.07–3.16 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded to seven Mg and five Cd atoms to form distorted CdMg7Cd5 cuboctahedra that share corners with six equivalent CdMg7Cd5 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with eight MgMg6Cd6 cuboctahedra, edges with ten CdMg6Cd6 cuboctahedra, faces with nine CdMg7Cd5 cuboctahedra, and faces with eleven MgMg6Cd6 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.12–3.24 Å. In the second Cd site, Cd is bonded to six Mg and six Cd atoms to form distorted CdMg6Cd6 cuboctahedra that share corners with six equivalent MgMg5Cd7 cuboctahedra, corners with twelve CdMg7Cd5 cuboctahedra, edges with nine MgMg6Cd6 cuboctahedra, edges with nine CdMg7Cd5 cuboctahedra, faces with eight CdMg7Cd5 cuboctahedra, and faces with twelve MgMg6Cd6 cuboctahedra. There are two shorter (3.20 Å) and two longer (3.24 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded to seven Mg and five Cd atoms to form distorted CdMg7Cd5 cuboctahedra that share corners with six equivalent MgMg5Cd7 cuboctahedra, corners with twelve CdMg7Cd5 cuboctahedra, edges with seven CdMg7Cd5 cuboctahedra, edges with eleven MgMg6Cd6 cuboctahedra, faces with nine CdMg7Cd5 cuboctahedra, and faces with eleven MgMg6Cd6 cuboctahedra. Both Cd–Cd bond lengths are 3.24 Å.
DOI: 10.17188/1742910
title: Materials Data on LiFeSiO4 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: 10.17188/1742911
title: Materials Data on VCo7N4 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: 10.17188/1742912
title: Materials Data on VTeO4 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: 10.17188/1742913
title: Materials Data on Dy2(Ga3Co)3 by Materials Project

description: Dy2(CoGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Dy–Ga bond distances ranging from 2.97–3.03 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to eight Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.52–2.55 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to eight Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.50–2.56 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Dy, three Co, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.82 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Dy, three Co, and five Ga atoms. There are one shorter (2.67 Å) and two longer (2.80 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Dy, two equivalent Co, and six Ga atoms. Both Ga–Ga bond lengths are 2.74 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Dy, two equivalent Co, and six Ga atoms. The Ga–Ga bond length is 2.74 Å.
DOI: 10.17188/1742914
title: Materials Data on Ti3AlF15 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: 10.17188/1742915
title: Materials Data on Nd23Cd4Ru7 by Materials Project

description: Nd23Ru7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two equivalent Ru and two Cd atoms. Both Nd–Ru bond lengths are 2.84 Å. There are one shorter (3.66 Å) and one longer (3.68 Å) Nd–Cd bond lengths. In the second Nd site, Nd is bonded in a distorted T-shaped geometry to three Ru atoms. There are two shorter (2.91 Å) and one longer (2.99 Å) Nd–Ru bond lengths. In the third Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two Ru and two equivalent Cd atoms. There are one shorter (2.79 Å) and one longer (2.84 Å) Nd–Ru bond lengths. Both Nd–Cd bond lengths are 3.64 Å. In the fourth Nd site, Nd is bonded in a 3-coordinate geometry to three Ru and three Cd atoms. There are two shorter (2.93 Å) and one longer (2.94 Å) Nd–Ru bond lengths. There are two shorter (3.58 Å) and one longer (3.63 Å) Nd–Cd bond lengths. In the fifth Nd site, Nd is bonded in a 3-coordinate geometry to two equivalent Ru and one Cd atom. Both Nd–Ru bond lengths are 3.59 Å. The Nd–Cd bond length is 3.35 Å. In the sixth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Ru atoms. All Nd–Ru bond lengths are 2.98 Å. In the seventh Nd site, Nd is bonded in a 2-coordinate geometry to four Ru and one Cd atom. There are two shorter (2.93 Å) and two longer (3.60 Å) Nd–Ru bond lengths. The Nd–Cd bond length is 3.38 Å. In the eighth Nd site, Nd is bonded in a 4-coordinate geometry to two Ru and two equivalent Cd atoms. There are one shorter (3.41 Å) and one longer (3.60 Å) Nd–Ru bond lengths. Both Nd–Cd bond lengths are 3.43 Å. In the ninth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Ru and three equivalent Cd atoms. All Nd–Ru bond lengths are 2.90 Å. All Nd–Cd bond lengths are 3.60 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to nine Nd atoms. In the second Ru site, Ru is bonded in a 6-coordinate geometry to eight Nd atoms. In the third Ru site, Ru is bonded in a 6-coordinate geometry to nine Nd atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Nd and three equivalent Cd atoms to form face-sharing CdNd9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.13 Å. In the second Cd site, Cd is bonded to nine Nd and three Cd atoms to form a mixture of distorted face and corner-sharing CdNd9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.18 Å.
DOI: 10.17188/1742916
title: Materials Data on Li10Ti2Mn3Ni3O16 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: 10.17188/1742917
title: Materials Data on AlFe3O by Materials Project

description: Fe3AlO is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe is bonded in a linear geometry to four equivalent Al and two equivalent O atoms. All Fe–Al bond lengths are 2.91 Å. Both Fe–O bond lengths are 2.06 Å. Al is bonded to twelve equivalent Fe atoms to form AlFe12 cuboctahedra that share corners with twelve equivalent AlFe12 cuboctahedra, faces with six equivalent AlFe12 cuboctahedra, and faces with eight equivalent OFe6 octahedra. O is bonded to six equivalent Fe atoms to form OFe6 octahedra that share corners with six equivalent OFe6 octahedra and faces with eight equivalent AlFe12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1742918
title: Materials Data on V2B(PO4)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: 10.17188/1742920
title: Materials Data on KSm2N7 by Materials Project

description: KSm2N7 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to four N1- atoms. There are two shorter (2.75 Å) and two longer (3.22 Å) K–N bond lengths. Sm3+ is bonded in a 3-coordinate geometry to six N1- atoms. There are a spread of Sm–N bond distances ranging from 2.19–3.00 Å. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a 1-coordinate geometry to one K1+, one Sm3+, and one N1- atom. The N–N bond length is 1.13 Å. In the second N1- site, N1- is bonded in a distorted bent 150 degrees geometry to two equivalent Sm3+ atoms. In the third N1- site, N1- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one N1- atom. In the fourth N1- site, N1- is bonded in a trigonal planar geometry to one K1+ and two equivalent Sm3+ atoms.
DOI: 10.17188/1742921
title: Materials Data on GeH4 by Materials Project

description: GeH4 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of four germane molecules. Ge2+ is bonded in a tetrahedral geometry to four H+0.50- atoms. There is two shorter (1.53 Å) and two longer (1.54 Å) Ge–H bond length. There are four inequivalent H+0.50- sites. In the first H+0.50- site, H+0.50- is bonded in a single-bond geometry to one Ge2+ atom. In the second H+0.50- site, H+0.50- is bonded in a single-bond geometry to one Ge2+ atom. In the third H+0.50- site, H+0.50- is bonded in a single-bond geometry to one Ge2+ atom. In the fourth H+0.50- site, H+0.50- is bonded in a single-bond geometry to one Ge2+ atom.
DOI: 10.17188/1742922
title: Materials Data on K3Mo12PO40 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: 10.17188/1742923
title: Materials Data on SrCa7TiMn7O23 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