cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1280965
title: Materials Data on Tl3AgTe2 by Materials Project

description: AgTl3Te2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ag1+ is bonded in a 7-coordinate geometry to four Tl1+ and four Te2- atoms. There are a spread of Ag–Tl bond distances ranging from 3.32–3.68 Å. There are a spread of Ag–Te bond distances ranging from 2.86–3.09 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to two equivalent Tl1+ and four Te2- atoms. There are one shorter (3.70 Å) and one longer (3.79 Å) Tl–Tl bond lengths. There are a spread of Tl–Te bond distances ranging from 3.32–3.81 Å. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to two equivalent Ag1+, three Tl1+, and five Te2- atoms. The Tl–Tl bond length is 3.76 Å. There are a spread of Tl–Te bond distances ranging from 3.35–3.75 Å. In the third Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to two equivalent Ag1+, one Tl1+, and five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.29–3.83 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 9-coordinate geometry to one Ag1+ and seven Tl1+ atoms. In the second Te2- site, Te2- is bonded in a 10-coordinate geometry to three equivalent Ag1+ and seven Tl1+ atoms.
DOI: 10.17188/1280979
title: Materials Data on Cs7Ni4F15 (SG:14) 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: 10.17188/1280980
title: Materials Data on Cs7Co4F15 (SG:14) 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: 10.17188/1280981
title: Materials Data on Rb3V2Br9 by Materials Project

description: Rb3V2Br9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with nine RbBr12 cuboctahedra, corners with three equivalent VBr6 octahedra, faces with seven RbBr12 cuboctahedra, and faces with four equivalent VBr6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Rb–Br bond distances ranging from 3.67–4.12 Å. In the second Rb1+ site, Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with six equivalent VBr6 octahedra. There are six shorter (3.78 Å) and six longer (3.80 Å) Rb–Br bond lengths. V3+ is bonded to six Br1- atoms to form VBr6 octahedra that share corners with three equivalent RbBr12 cuboctahedra, faces with seven RbBr12 cuboctahedra, and a faceface with one VBr6 octahedra. There are three shorter (2.49 Å) and three longer (2.62 Å) V–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to four Rb1+ and one V3+ atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to four Rb1+ and two equivalent V3+ atoms.
DOI: 10.17188/1280982
title: Materials Data on AgC3N3O by Materials Project

description: AgC3N3O is Indium structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four AgC3N3O clusters. Ag1+ is bonded in a tetrahedral geometry to three N3- and one O2- atom. There are a spread of Ag–N bond distances ranging from 2.25–2.34 Å. The Ag–O bond length is 2.45 Å. There are three inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C+3.33+ site, C+3.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the third C+3.33+ site, C+3.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.36 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and one C+3.33+ atom. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Ag1+, one C+3.33+, and one O2- atom. The N–O bond length is 1.28 Å. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to one Ag1+ and one C+3.33+ atom. O2- is bonded in a bent 120 degrees geometry to one Ag1+ and one N3- atom.
DOI: 10.17188/1280983
title: Materials Data on Ca3(InAs2)2 by Materials Project

description: Ca3(InAs2)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six As3- atoms to form CaAs6 octahedra that share corners with seven CaAs6 octahedra, corners with six equivalent InAs4 tetrahedra, edges with six equivalent CaAs6 octahedra, edges with three equivalent InAs4 tetrahedra, and a faceface with one CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 13–55°. There are a spread of Ca–As bond distances ranging from 3.07–3.49 Å. In the second Ca2+ site, Ca2+ is bonded to six As3- atoms to form CaAs6 octahedra that share corners with ten equivalent CaAs6 octahedra, corners with four equivalent InAs4 tetrahedra, edges with two equivalent CaAs6 octahedra, edges with four equivalent InAs4 tetrahedra, and faces with two equivalent CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 32–55°. There are four shorter (3.02 Å) and two longer (3.30 Å) Ca–As bond lengths. In3+ is bonded to four As3- atoms to form InAs4 tetrahedra that share corners with eight CaAs6 octahedra, corners with two equivalent InAs4 tetrahedra, edges with five CaAs6 octahedra, and an edgeedge with one InAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–68°. There are a spread of In–As bond distances ranging from 2.76–2.80 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to four Ca2+ and two equivalent In3+ atoms to form distorted AsCa4In2 pentagonal pyramids that share corners with two equivalent AsCa5In2 pentagonal bipyramids, corners with two equivalent AsCa4In2 pentagonal pyramids, edges with seven equivalent AsCa5In2 pentagonal bipyramids, and edges with four equivalent AsCa4In2 pentagonal pyramids. In the second As3- site, As3- is bonded to five Ca2+ and two equivalent In3+ atoms to form distorted AsCa5In2 pentagonal bipyramids that share corners with three equivalent AsCa5In2 pentagonal bipyramids, corners with two equivalent AsCa4In2 pentagonal pyramids, edges with six equivalent AsCa5In2 pentagonal bipyramids, and edges with seven equivalent AsCa4In2 pentagonal pyramids.
DOI: 10.17188/1280984
title: Materials Data on Ca4YFe5O13 by Materials Project

description: Ca4YFe5O13 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.50 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.53 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.82 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five equivalent FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of Fe–O bond distances ranging from 1.98–2.17 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Fe–O bond distances ranging from 1.87–1.97 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Fe–O bond distances ranging from 2.00–2.16 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two equivalent Fe3+ atoms to form distorted OCa2Fe2 tetrahedra that share corners with two equivalent OCa2Fe2 tetrahedra and a cornercorner with one OCaY2Fe2 trigonal bipyramid. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Y3+, and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded to one Ca2+, two equivalent Y3+, and two equivalent Fe3+ atoms to form distorted OCaY2Fe2 trigonal bipyramids that share a cornercorner with one OCa2Fe2 tetrahedra, corners with two equivalent OCaY2Fe2 trigonal bipyramids, corners with four equivalent OY2Fe2 trigonal pyramids, edges with three equivalent OCaY2Fe2 trigonal bipyramids, and an edgeedge with one OY2Fe2 trigonal pyramid. In the fifth O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Fe3+ atoms to form distorted OY2Fe2 trigonal pyramids that share corners with eight equivalent OCaY2Fe2 trigonal bipyramids, corners with two equivalent OY2Fe2 trigonal pyramids, and edges with two equivalent OCaY2Fe2 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Fe3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1280986
title: Materials Data on WC4(BrO2)2 by Materials Project

description: WCOBr2(CO)3 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of six formaldehyde molecules and one WCOBr2 cluster. In the WCOBr2 cluster, there are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are one shorter (2.68 Å) and two longer (2.78 Å) W–Br bond lengths. In the second W2+ site, W2+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are one shorter (2.69 Å) and two longer (2.78 Å) W–Br bond lengths. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.15 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C2+ and one Br1- atom. The O–Br bond length is 3.31 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one C2+ and one Br1- atom. The O–Br bond length is 3.30 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two W2+ atoms. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to two W2+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one W2+ and one O2- atom. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to one W2+ and one O2- atom.
DOI: 10.17188/1280987
title: Materials Data on Cs2K2Cd3O5 by Materials Project

description: Cs2K2Cd3O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.92–3.06 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.84–3.48 Å. There are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.13 Å. In the second K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 trigonal bipyramids that share corners with three CdO4 tetrahedra, corners with two equivalent CdO4 trigonal pyramids, edges with three CdO4 tetrahedra, and edges with two equivalent KO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.68–2.97 Å. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four O2- atoms to form distorted CdO4 trigonal pyramids that share corners with two CdO4 tetrahedra, corners with two equivalent KO5 trigonal bipyramids, an edgeedge with one CdO4 tetrahedra, and an edgeedge with one CdO4 trigonal pyramid. There are a spread of Cd–O bond distances ranging from 2.22–2.48 Å. In the second Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with three equivalent CdO4 tetrahedra, corners with two equivalent KO5 trigonal bipyramids, a cornercorner with one CdO4 trigonal pyramid, an edgeedge with one CdO4 tetrahedra, and an edgeedge with one KO5 trigonal bipyramid. There are a spread of Cd–O bond distances ranging from 2.19–2.41 Å. In the third Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with three equivalent CdO4 tetrahedra, a cornercorner with one KO5 trigonal bipyramid, a cornercorner with one CdO4 trigonal pyramid, edges with two equivalent KO5 trigonal bipyramids, and an edgeedge with one CdO4 trigonal pyramid. There are a spread of Cd–O bond distances ranging from 2.24–2.32 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+, three K1+, and two Cd2+ atoms. In the second O2- site, O2- is bonded to two Cs1+, two equivalent K1+, and two Cd2+ atoms to form distorted OCs2K2Cd2 pentagonal pyramids that share edges with two equivalent OCsK2Cd3 octahedra and an edgeedge with one OCs2K2Cd2 pentagonal pyramid. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one Cs1+, two equivalent K1+, and three Cd2+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Cs1+, one K1+, and two Cd2+ atoms. In the fifth O2- site, O2- is bonded to one Cs1+, two K1+, and three Cd2+ atoms to form distorted OCsK2Cd3 octahedra that share an edgeedge with one OCsK2Cd3 octahedra and edges with two equivalent OCs2K2Cd2 pentagonal pyramids.
DOI: 10.17188/1280988
title: Materials Data on W2C7Br4O7 by Materials Project

description: (WBr2)2(CO)7 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of twenty-eight formaldehyde molecules and four WBr2 clusters. In each WBr2 cluster, there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are two shorter (2.71 Å) and one longer (2.74 Å) W–Br bond lengths. In the second W6+ site, W6+ is bonded in a distorted rectangular see-saw-like geometry to four Br1- atoms. There are a spread of W–Br bond distances ranging from 2.69–2.78 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two W6+ atoms. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two W6+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one W6+ atom.
DOI: 10.17188/1280989
title: Materials Data on U(PbO2)3 by Materials Project

description: Pb3UO6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with three PbO6 pentagonal pyramids, and edges with three PbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of U–O bond distances ranging from 2.02–2.24 Å. There are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.85 Å. In the second Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with two equivalent UO6 octahedra, edges with two equivalent UO6 octahedra, and edges with three PbO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Pb–O bond distances ranging from 2.30–2.91 Å. In the third Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with two equivalent UO6 octahedra, edges with two equivalent UO6 octahedra, and edges with three PbO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Pb–O bond distances ranging from 2.35–2.85 Å. In the fourth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with two equivalent UO6 octahedra, edges with two equivalent UO6 octahedra, and edges with two equivalent PbO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Pb–O bond distances ranging from 2.25–2.74 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.75 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and three Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and three Pb2+ atoms. In the third O2- site, O2- is bonded to four Pb2+ atoms to form edge-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent U6+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and three Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent U6+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded to four Pb2+ atoms to form edge-sharing OPb4 tetrahedra.
DOI: 10.17188/1280993
title: Materials Data on Os2Pt(CO)9 by Materials Project

description: (Os(CO)4)2PtCO crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of sixteen Os(CO)4 clusters and eight PtCO clusters. In four of the Os(CO)4 clusters, Os2- is bonded in a distorted rectangular see-saw-like geometry to four C+2.22+ atoms. There are a spread of Os–C bond distances ranging from 1.91–1.97 Å. There are four inequivalent C+2.22+ sites. In the first C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.22+ site, C+2.22+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.22+ site, C+2.22+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In twelve of the Os(CO)4 clusters, Os2- is bonded in a rectangular see-saw-like geometry to four C+2.22+ atoms. There are a spread of Os–C bond distances ranging from 1.92–1.97 Å. There are four inequivalent C+2.22+ sites. In the first C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.22+ site, C+2.22+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.22+ site, C+2.22+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In each PtCO cluster, Pt2+ is bonded in a distorted single-bond geometry to one C+2.22+ atom. The Pt–C bond length is 1.85 Å. C+2.22+ is bonded in a distorted linear geometry to one Pt2+ and one O2- atom. The C–O bond length is 1.16 Å. O2- is bonded in a single-bond geometry to one C+2.22+ atom.
DOI: 10.17188/1280994
title: Materials Data on Na2Zn2Si2O7 by Materials Project

description: Na2Zn2Si2O7 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.93 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.89 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.09 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with four equivalent ZnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+, one Zn2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing ONa2ZnSi trigonal pyramids. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded to two Na1+, one Zn2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing ONa2ZnSi trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, two equivalent Zn2+, and one Si4+ atom.
DOI: 10.17188/1280995
title: Materials Data on Gd2Be2GeO7 (SG:113) 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: 10.17188/1280996
title: Materials Data on Rb3NiF7 (SG:127) 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: 10.17188/1280998
title: Materials Data on Ba5Mn3ClO12 (SG:176) 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