cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1687798
title: Materials Data on NaTc12Br25 by Materials Project

description: NaTc12Br25 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NaTc12Br25 sheet oriented in the (0, 0, 1) direction. Na1+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Na–Br bond distances ranging from 3.10–3.41 Å. There are six inequivalent Tc2+ sites. In the first Tc2+ site, Tc2+ is bonded in a distorted T-shaped geometry to four Br1- atoms. There are a spread of Tc–Br bond distances ranging from 2.51–3.24 Å. In the second Tc2+ site, Tc2+ is bonded in a distorted T-shaped geometry to three Br1- atoms. There are two shorter (2.49 Å) and one longer (2.53 Å) Tc–Br bond lengths. In the third Tc2+ site, Tc2+ is bonded in a distorted T-shaped geometry to three Br1- atoms. There are a spread of Tc–Br bond distances ranging from 2.48–2.52 Å. In the fourth Tc2+ site, Tc2+ is bonded in a 3-coordinate geometry to four Br1- atoms. There are a spread of Tc–Br bond distances ranging from 2.49–3.11 Å. In the fifth Tc2+ site, Tc2+ is bonded in a distorted T-shaped geometry to three Br1- atoms. All Tc–Br bond lengths are 2.49 Å. In the sixth Tc2+ site, Tc2+ is bonded in a distorted T-shaped geometry to three Br1- atoms. There are two shorter (2.50 Å) and one longer (2.54 Å) Tc–Br bond lengths. There are thirteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Na1+ and one Tc2+ atom. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Tc2+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Tc2+ atom. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tc2+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tc2+ atoms. In the sixth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tc2+ atoms. In the seventh Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tc2+ atoms. In the eighth Br1- site, Br1- is bonded in a 2-coordinate geometry to four Tc2+ atoms. In the ninth Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Na1+ and one Tc2+ atom. In the tenth Br1- site, Br1- is bonded in a single-bond geometry to one Tc2+ atom. In the eleventh Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tc2+ atoms. In the twelfth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tc2+ atoms. In the thirteenth Br1- site, Br1- is bonded in a single-bond geometry to one Tc2+ atom.
DOI: 10.17188/1687800
title: Materials Data on CsP(HO)2 by Materials Project

description: CsP(HO)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to one H1- and six equivalent O2- atoms. The Cs–H bond length is 3.35 Å. There are a spread of Cs–O bond distances ranging from 3.11–3.32 Å. P5+ is bonded in a distorted tetrahedral geometry to two H1- and two equivalent O2- atoms. Both P–H bond lengths are 1.43 Å. Both P–O bond lengths are 1.52 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to one Cs1+ and one P5+ atom. In the second H1- site, H1- is bonded in a single-bond geometry to one P5+ atom. O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one P5+ atom.
DOI: 10.17188/1687801
title: Materials Data on Li2Ti2Sb2O by Materials Project

description: Li2Ti2Sb2O is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded to five equivalent Sb3- and one O2- atom to form a mixture of distorted edge and corner-sharing LiSb5O octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are one shorter (2.82 Å) and four longer (2.93 Å) Li–Sb bond lengths. The Li–O bond length is 2.54 Å. Ti3+ is bonded in a linear geometry to four equivalent Sb3- and two equivalent O2- atoms. All Ti–Sb bond lengths are 2.91 Å. Both Ti–O bond lengths are 2.04 Å. Sb3- is bonded in a 9-coordinate geometry to five equivalent Li1+ and four equivalent Ti3+ atoms. O2- is bonded to two equivalent Li1+ and four equivalent Ti3+ atoms to form corner-sharing OLi2Ti4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1687802
title: Materials Data on Mg5Sb by Materials Project

description: Mg5Sb crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Sb atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with eighteen equivalent MgMg10Sb2 cuboctahedra, edges with four equivalent SbMg12 cuboctahedra, edges with fourteen MgMg10Sb2 cuboctahedra, faces with four equivalent SbMg12 cuboctahedra, and faces with sixteen MgMg10Sb2 cuboctahedra. There are six shorter (3.20 Å) and four longer (3.21 Å) Mg–Mg bond lengths. Both Mg–Sb bond lengths are 3.20 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Sb atoms to form distorted MgMg9Sb3 cuboctahedra that share corners with six equivalent SbMg12 cuboctahedra, corners with twelve equivalent MgMg9Sb3 cuboctahedra, edges with eighteen MgMg10Sb2 cuboctahedra, faces with four equivalent SbMg12 cuboctahedra, and faces with sixteen MgMg10Sb2 cuboctahedra. All Mg–Mg bond lengths are 3.21 Å. All Mg–Sb bond lengths are 3.21 Å. Sb is bonded to twelve Mg atoms to form SbMg12 cuboctahedra that share corners with six equivalent SbMg12 cuboctahedra, corners with twelve equivalent MgMg9Sb3 cuboctahedra, edges with six equivalent SbMg12 cuboctahedra, edges with twelve equivalent MgMg10Sb2 cuboctahedra, and faces with twenty MgMg10Sb2 cuboctahedra.
DOI: 10.17188/1687803
title: Materials Data on TmGaO3 by Materials Project

description: TmGaO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm3+ is bonded to six equivalent O2- atoms to form distorted TmO6 octahedra that share corners with six equivalent GaO5 trigonal bipyramids and edges with six equivalent TmO6 octahedra. All Tm–O bond lengths are 2.25 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with six equivalent TmO6 octahedra and corners with six equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There is two shorter (1.92 Å) and three longer (2.02 Å) Ga–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Tm3+ and one Ga3+ atom to form a mixture of edge and corner-sharing OTm3Ga tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ga3+ atoms.
DOI: 10.17188/1687804
title: Materials Data on Dy10Al4Ge11 by Materials Project

description: Dy10Al4Ge11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to nine Ge atoms. There are a spread of Dy–Ge bond distances ranging from 3.00–3.51 Å. In the second Dy site, Dy is bonded in a 10-coordinate geometry to six Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.99–3.07 Å. In the third Dy site, Dy is bonded in a 10-coordinate geometry to six Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.99–3.07 Å. In the fourth Dy site, Dy is bonded in a 10-coordinate geometry to seven Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.97–3.50 Å. In the fifth Dy site, Dy is bonded in a 10-coordinate geometry to six Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.99–3.07 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four Ge atoms. All Al–Ge bond lengths are 2.69 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four Ge atoms. There are two shorter (2.69 Å) and two longer (2.70 Å) Al–Ge bond lengths. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Dy, two equivalent Al, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded to eight Dy and four equivalent Ge atoms to form a mixture of edge and face-sharing GeDy8Ge4 cuboctahedra. All Ge–Ge bond lengths are 2.74 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Dy and three Ge atoms. The Ge–Ge bond length is 2.53 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Dy, two equivalent Al, and one Ge atom. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to six Dy, two equivalent Al, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to six Dy, two equivalent Al, and one Ge atom.
DOI: 10.17188/1687805
title: Materials Data on AgBiTeSe by Materials Project

description: AgBiTeSe is Caswellsilverite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent Te2- and two equivalent Se2- atoms to form AgTe4Se2 octahedra that share corners with six equivalent AgTe4Se2 octahedra, edges with four equivalent AgTe4Se2 octahedra, and edges with eight equivalent BiTe2Se4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Te bond lengths are 2.97 Å. Both Ag–Se bond lengths are 3.15 Å. Bi3+ is bonded to two equivalent Te2- and four equivalent Se2- atoms to form BiTe2Se4 octahedra that share corners with six equivalent BiTe2Se4 octahedra, edges with four equivalent BiTe2Se4 octahedra, and edges with eight equivalent AgTe4Se2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Bi–Te bond lengths are 3.15 Å. All Bi–Se bond lengths are 2.97 Å. Te2- is bonded to four equivalent Ag1+ and two equivalent Bi3+ atoms to form TeAg4Bi2 octahedra that share corners with six equivalent TeAg4Bi2 octahedra, edges with four equivalent TeAg4Bi2 octahedra, and edges with eight equivalent SeAg2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°. Se2- is bonded to two equivalent Ag1+ and four equivalent Bi3+ atoms to form SeAg2Bi4 octahedra that share corners with six equivalent SeAg2Bi4 octahedra, edges with four equivalent SeAg2Bi4 octahedra, and edges with eight equivalent TeAg4Bi2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1687806
title: Materials Data on K3AlI6 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: 10.17188/1687807
title: Materials Data on TmSbRh by Materials Project

description: TmRhSb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm is bonded in a 1-coordinate geometry to six equivalent Rh and six equivalent Sb atoms. There are a spread of Tm–Rh bond distances ranging from 3.00–3.35 Å. There are a spread of Tm–Sb bond distances ranging from 3.14–3.33 Å. Rh is bonded in a 10-coordinate geometry to six equivalent Tm and four equivalent Sb atoms. There are a spread of Rh–Sb bond distances ranging from 2.65–2.78 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Tm and four equivalent Rh atoms.
DOI: 10.17188/1687808
title: Materials Data on Li21Mo11O32 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: 10.17188/1687809
title: Materials Data on NaO5 by Materials Project

description: NaO5 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one NaO5 sheet oriented in the (2, 0, -1) direction. Na is bonded in a 7-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.89 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two equivalent Na and two equivalent O atoms. Both O–O bond lengths are 1.63 Å. In the second O site, O is bonded in a pentagonal planar geometry to three equivalent Na and two equivalent O atoms. Both O–O bond lengths are 1.64 Å. In the third O site, O is bonded to two equivalent Na and two equivalent O atoms to form a mixture of distorted edge and corner-sharing ONa2O2 trigonal pyramids. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Na and one O atom. The O–O bond length is 1.24 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1687810
title: Materials Data on Cs2ZnSi5O12 by Materials Project

description: Cs2ZnSi5O12 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.57 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (3.06 Å) and one longer (3.16 Å) Cs–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four SiO4 tetrahedra. There is three shorter (1.96 Å) and one longer (1.97 Å) Zn–O bond length. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Zn2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Zn2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Zn2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Zn2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1687811
title: Materials Data on TaCr3(CuS4)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: 10.17188/1687812
title: Materials Data on DyNbO4 by Materials Project

description: DyNbO4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Dy3+ is bonded to eight equivalent O2- atoms to form distorted DyO8 hexagonal bipyramids that share corners with four equivalent NbO8 hexagonal bipyramids, edges with four equivalent DyO8 hexagonal bipyramids, and edges with six equivalent NbO8 hexagonal bipyramids. There are four shorter (2.35 Å) and four longer (2.45 Å) Dy–O bond lengths. Nb5+ is bonded to eight equivalent O2- atoms to form distorted NbO8 hexagonal bipyramids that share corners with four equivalent DyO8 hexagonal bipyramids, edges with four equivalent NbO8 hexagonal bipyramids, and edges with six equivalent DyO8 hexagonal bipyramids. There are four shorter (2.14 Å) and four longer (2.16 Å) Nb–O bond lengths. O2- is bonded to two equivalent Dy3+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing ODy2Nb2 tetrahedra.
DOI: 10.17188/1687814
title: Materials Data on CaCeMg6 by Materials Project

description: CaMg6Ce crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded to ten Mg and two equivalent Ce atoms to form distorted CaCe2Mg10 cuboctahedra that share corners with four equivalent CeCa2Mg10 cuboctahedra, corners with six equivalent CaCe2Mg10 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, and faces with two equivalent CeCa2Mg10 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.26–3.48 Å. Both Ca–Ce bond lengths are 3.71 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ca, six Mg, and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.26–3.36 Å. There are one shorter (3.28 Å) and one longer (3.47 Å) Mg–Ce bond lengths. In the second Mg site, Mg is bonded in a 9-coordinate geometry to two equivalent Ca, five Mg, and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.51 Å. Both Mg–Ce bond lengths are 3.32 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Ca and six Mg atoms. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two equivalent Ce atoms. Both Mg–Ce bond lengths are 3.47 Å. Ce is bonded to two equivalent Ca and ten Mg atoms to form distorted CeCa2Mg10 cuboctahedra that share corners with four equivalent CaCe2Mg10 cuboctahedra, corners with six equivalent CeCa2Mg10 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, and faces with two equivalent CeCa2Mg10 cuboctahedra.
DOI: 10.17188/1687815
title: Materials Data on Ba8V7O22 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: 10.17188/1687816
title: Materials Data on TiH24C6I3(N2O)6 by Materials Project

description: TiC6H24(N2O)6(I)3 crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of eighteen hydriodic acid molecules and six TiC6H24(N2O)6 clusters. In each TiC6H24(N2O)6 cluster, Ti3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ti–O bond lengths are 2.03 Å. C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.34 Å. The C–O bond length is 1.29 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one C4+ atom.
DOI: 10.17188/1687817
title: Materials Data on Rb(WO3)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: 10.17188/1687818
title: Materials Data on V2Zn3O8 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: 10.17188/1687819
title: Materials Data on Gd2Te3 by Materials Project

description: Gd2Te3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven Te2- atoms to form a mixture of distorted edge and corner-sharing GdTe7 pentagonal bipyramids. There are a spread of Gd–Te bond distances ranging from 3.13–3.22 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Gd–Te bond distances ranging from 3.19–3.71 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to five Gd3+ atoms to form a mixture of distorted edge and corner-sharing TeGd5 trigonal bipyramids. In the second Te2- site, Te2- is bonded to five Gd3+ atoms to form a mixture of distorted edge and corner-sharing TeGd5 square pyramids. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to five Gd3+ atoms.
DOI: 10.17188/1687820
title: Materials Data on Na3Mn2P2(CO7)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: 10.17188/1687821
title: Materials Data on Mg3MoN4 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