cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1731971
title: Materials Data on KSm(MoO4)2 by Materials Project

description: KSm(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.42 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.72 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–2.48 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Sm3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sm3+, and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Sm3+, and one Mo6+ atom.
DOI: 10.17188/1731972
title: Materials Data on Cr3Co(PO4)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: 10.17188/1731973
title: Materials Data on Li11Mn12(BO3)12 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: 10.17188/1731974
title: Materials Data on TmGa6 by Materials Project

description: TmGa2(Ga)4 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of two Ga clusters and two TmGa2 clusters. In each Ga cluster, Ga is bonded in an L-shaped geometry to two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.59 Å. In each TmGa2 cluster, Tm is bonded in a linear geometry to two equivalent Ga atoms. Both Tm–Ga bond lengths are 2.80 Å. Ga is bonded in a single-bond geometry to one Tm atom.
DOI: 10.17188/1731975
title: Materials Data on Mg3Sn by Materials Project

description: Mg3Sn crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Sn atoms. There are two shorter (3.16 Å) and two longer (3.19 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Sn atoms. There are one shorter (3.13 Å) and two longer (3.21 Å) Mg–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to ten Mg atoms.
DOI: 10.17188/1731976
title: Materials Data on CdBi8(Br5O4)2 by Materials Project

description: CdBi8(O4Br5)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two CdBi8(O4Br5)2 sheets oriented in the (0, 1, 0) direction. Cd2+ is bonded to six Br1- atoms to form corner-sharing CdBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.79 Å) and two longer (3.06 Å) Cd–Br bond lengths. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.35 Å. All Bi–Br bond lengths are 3.22 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.34 Å. All Bi–Br bond lengths are 3.21 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Br1- atoms. All Bi–O bond lengths are 2.35 Å. There are two shorter (3.20 Å) and two longer (3.24 Å) Bi–Br bond lengths. O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Cd2+ and four equivalent Bi3+ atoms. In the fourth Br1- site, Br1- is bonded in a linear geometry to two equivalent Cd2+ atoms.
DOI: 10.17188/1731977
title: Materials Data on EuTl3 by Materials Project

description: EuTl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Eu is bonded to twelve equivalent Tl atoms to form EuTl12 cuboctahedra that share corners with twelve equivalent EuTl12 cuboctahedra, edges with twenty-four equivalent TlEu4Tl8 cuboctahedra, faces with six equivalent EuTl12 cuboctahedra, and faces with twelve equivalent TlEu4Tl8 cuboctahedra. All Eu–Tl bond lengths are 3.50 Å. Tl is bonded to four equivalent Eu and eight equivalent Tl atoms to form distorted TlEu4Tl8 cuboctahedra that share corners with twelve equivalent TlEu4Tl8 cuboctahedra, edges with eight equivalent EuTl12 cuboctahedra, edges with sixteen equivalent TlEu4Tl8 cuboctahedra, faces with four equivalent EuTl12 cuboctahedra, and faces with fourteen equivalent TlEu4Tl8 cuboctahedra. All Tl–Tl bond lengths are 3.50 Å.
DOI: 10.17188/1731978
title: Materials Data on Ba(SmSe2)2 by Materials Project

description: Ba(SmSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.37–3.58 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing SmSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Sm–Se bond distances ranging from 2.90–2.96 Å. In the second Sm3+ site, Sm3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing SmSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Sm–Se bond distances ranging from 2.89–2.98 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Sm3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Sm3+ atoms to form a mixture of distorted edge and corner-sharing SeBa2Sm3 square pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Sm3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Sm3+ atoms to form a mixture of distorted edge and corner-sharing SeBa2Sm3 trigonal bipyramids.
DOI: 10.17188/1731979
title: Materials Data on KNa2TaF6 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: 10.17188/1731980
title: Materials Data on RbVPHO6 by Materials Project

description: RbVPHO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.53 Å. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.63–1.97 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one V5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one V5+, and one P5+ atom.
DOI: 10.17188/1731981
title: Materials Data on BaPb3(NO3)8 by Materials Project

description: BaPb3(NO3)8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra. There are six shorter (2.87 Å) and six longer (2.94 Å) Ba–O bond lengths. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra and corners with eight equivalent PbO12 cuboctahedra. There are a spread of Pb–O bond distances ranging from 2.81–2.92 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Pb2+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Pb2+, and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Pb2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ba2+, one Pb2+, and one N5+ atom.
DOI: 10.17188/1731982
title: Materials Data on In2Te3 by Materials Project

description: In2Te3 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one In2Te3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te2- atoms to form corner-sharing InTe4 tetrahedra. There are three shorter (2.92 Å) and one longer (2.98 Å) In–Te bond lengths. In the second In3+ site, In3+ is bonded to four Te2- atoms to form corner-sharing InTe4 tetrahedra. There are one shorter (2.70 Å) and three longer (2.99 Å) In–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four In3+ atoms to form corner-sharing TeIn4 tetrahedra. In the second Te2- site, Te2- is bonded in a single-bond geometry to one In3+ atom. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms.
DOI: 10.17188/1731983
title: Materials Data on LiVFeP2(HO5)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: 10.17188/1731984
title: Materials Data on Mg4Sn6Pt5 by Materials Project

description: Mg4Pt5Sn6 is half-Heusler-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Pt and six Sn atoms. There are three shorter (2.77 Å) and one longer (2.82 Å) Mg–Pt bond lengths. There are three shorter (3.15 Å) and three longer (3.20 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded to four Pt and six Sn atoms to form a mixture of distorted corner and face-sharing MgSn6Pt4 tetrahedra. There are one shorter (2.75 Å) and three longer (2.77 Å) Mg–Pt bond lengths. There are three shorter (3.18 Å) and three longer (3.20 Å) Mg–Sn bond lengths. In the third Mg site, Mg is bonded to four Pt and six Sn atoms to form a mixture of distorted corner and face-sharing MgSn6Pt4 tetrahedra. There are three shorter (2.76 Å) and one longer (2.78 Å) Mg–Pt bond lengths. There are three shorter (3.20 Å) and three longer (3.21 Å) Mg–Sn bond lengths. In the fourth Mg site, Mg is bonded to four Pt and six Sn atoms to form distorted MgSn6Pt4 tetrahedra that share corners with three equivalent MgSn6Pt4 tetrahedra, corners with three equivalent SnPt4 tetrahedra, and faces with nine MgSn6Pt4 tetrahedra. There are one shorter (2.74 Å) and three longer (2.78 Å) Mg–Pt bond lengths. All Mg–Sn bond lengths are 3.16 Å. There are five inequivalent Pt sites. In the first Pt site, Pt is bonded in a body-centered cubic geometry to four Mg and four Sn atoms. There are one shorter (2.77 Å) and three longer (2.78 Å) Pt–Sn bond lengths. In the second Pt site, Pt is bonded in a body-centered cubic geometry to three equivalent Mg and five Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.74–2.78 Å. In the third Pt site, Pt is bonded in a body-centered cubic geometry to one Mg and seven Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.76–2.87 Å. In the fourth Pt site, Pt is bonded in a body-centered cubic geometry to four Mg and four Sn atoms. There are one shorter (2.70 Å) and three longer (2.77 Å) Pt–Sn bond lengths. In the fifth Pt site, Pt is bonded in a body-centered cubic geometry to four Mg and four Sn atoms. There are one shorter (2.76 Å) and three longer (2.77 Å) Pt–Sn bond lengths. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to three equivalent Mg and four Pt atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six Mg and four Pt atoms. In the third Sn site, Sn is bonded in a 10-coordinate geometry to six Mg and four Pt atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to three equivalent Mg and four Pt atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to six Mg and four Pt atoms. In the sixth Sn site, Sn is bonded to four Pt atoms to form SnPt4 tetrahedra that share corners with three equivalent MgSn6Pt4 tetrahedra and corners with six equivalent SnPt4 tetrahedra.
DOI: 10.17188/1731985
title: Materials Data on Ce2CdAs2O by Materials Project

description: Ce2CdAs2O crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Ce2CdAs2O ribbon oriented in the (0, 0, 1) direction. Ce3+ is bonded in a distorted linear geometry to one As3- and one O2- atom. The Ce–As bond length is 2.90 Å. The Ce–O bond length is 2.06 Å. Cd2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Cd–As bond lengths are 2.55 Å. As3- is bonded in a linear geometry to one Ce3+ and one Cd2+ atom. O2- is bonded in a linear geometry to two equivalent Ce3+ atoms.
DOI: 10.17188/1731986
title: Materials Data on RbZr2(AsO4)3 by Materials Project

description: RbZr2(AsO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Rb1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Rb–O bond lengths are 3.05 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent AsO4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.11 Å) Zr–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–36°. All As–O bond lengths are 1.71 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Zr4+, and one As5+ atom.
DOI: 10.17188/1731987
title: Materials Data on Mg3Si2 by Materials Project

description: Mg3Si2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.85 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.15 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.97 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.40 Å) and one longer (2.43 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom.
DOI: 10.17188/1731988
title: Materials Data on NpTi3 by Materials Project

description: NpTi3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np is bonded to twelve equivalent Ti atoms to form NpTi12 cuboctahedra that share corners with twelve equivalent NpTi12 cuboctahedra, edges with twenty-four equivalent TiNp4Ti8 cuboctahedra, faces with six equivalent NpTi12 cuboctahedra, and faces with twelve equivalent TiNp4Ti8 cuboctahedra. All Np–Ti bond lengths are 2.95 Å. Ti is bonded to four equivalent Np and eight equivalent Ti atoms to form TiNp4Ti8 cuboctahedra that share corners with twelve equivalent TiNp4Ti8 cuboctahedra, edges with eight equivalent NpTi12 cuboctahedra, edges with sixteen equivalent TiNp4Ti8 cuboctahedra, faces with four equivalent NpTi12 cuboctahedra, and faces with fourteen equivalent TiNp4Ti8 cuboctahedra. All Ti–Ti bond lengths are 2.95 Å.
DOI: 10.17188/1731989
title: Materials Data on Ba2La2Mn(WO6)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: 10.17188/1731990
title: Materials Data on Ba2MnTeSe2 by Materials Project

description: Ba2MnTeSe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three equivalent Te2- and four Se2- atoms. There are two shorter (3.57 Å) and one longer (3.65 Å) Ba–Te bond lengths. There are a spread of Ba–Se bond distances ranging from 3.30–3.42 Å. In the second Ba2+ site, Ba2+ is bonded to one Te2- and six Se2- atoms to form distorted BaTeSe6 pentagonal bipyramids that share corners with four equivalent BaTeSe6 pentagonal bipyramids, edges with two equivalent BaTeSe6 pentagonal bipyramids, edges with four equivalent MnTe2Se2 tetrahedra, and faces with two equivalent BaTeSe6 pentagonal bipyramids. The Ba–Te bond length is 3.53 Å. There are a spread of Ba–Se bond distances ranging from 3.39–3.47 Å. Mn2+ is bonded to two equivalent Te2- and two Se2- atoms to form MnTe2Se2 tetrahedra that share corners with two equivalent MnTe2Se2 tetrahedra and edges with four equivalent BaTeSe6 pentagonal bipyramids. Both Mn–Te bond lengths are 2.76 Å. There are one shorter (2.51 Å) and one longer (2.52 Å) Mn–Se bond lengths. Te2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Mn2+ atoms. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Ba2+ and one Mn2+ atom to form a mixture of distorted corner, edge, and face-sharing SeBa5Mn octahedra. The corner-sharing octahedra tilt angles range from 51–53°. In the second Se2- site, Se2- is bonded to five Ba2+ and one Mn2+ atom to form a mixture of distorted corner, edge, and face-sharing SeBa5Mn octahedra. The corner-sharing octahedra tilt angles range from 23–53°.
DOI: 10.17188/1731992
title: Materials Data on Cs2ZrCu3F12 by Materials Project

description: Cs2ZrCu3F12 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Cs–F bond distances ranging from 3.01–3.30 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Cs–F bond distances ranging from 3.06–3.46 Å. Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share corners with four CuF6 octahedra and edges with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of Zr–F bond distances ranging from 2.04–2.33 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four CuF6 octahedra and corners with two equivalent ZrF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Cu–F bond distances ranging from 1.94–2.43 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four CuF6 octahedra and edges with two equivalent ZrF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Cu–F bond distances ranging from 1.94–2.23 Å. In the third Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four CuF6 octahedra and corners with two equivalent ZrF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Cu–F bond distances ranging from 1.93–2.33 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Zr4+, and one Cu2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Cu2+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Zr4+, and one Cu2+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Cs1+, one Zr4+, and one Cu2+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Zr4+ and two equivalent Cu2+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Cs1+, one Zr4+, and one Cu2+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1731993
title: Materials Data on Ru(C4N3)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: 10.17188/1731994
title: Materials Data on Nd2TlIn by Materials Project

description: Nd2TlIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to four equivalent Tl and four equivalent In atoms. All Nd–Tl bond lengths are 3.38 Å. All Nd–In bond lengths are 3.38 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Nd atoms. In is bonded in a body-centered cubic geometry to eight equivalent Nd atoms.