cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1715980
title: Materials Data on Na2MoO6 by Materials Project

description: Na2MoO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to five O atoms to form distorted NaO5 square pyramids that share a cornercorner with one NaO6 octahedra, corners with three equivalent MoO4 tetrahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 90°. There are a spread of Na–O bond distances ranging from 2.31–2.47 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO5 square pyramid, corners with four equivalent MoO4 tetrahedra, an edgeedge with one NaO6 octahedra, and edges with two equivalent NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.30–2.88 Å. Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with four equivalent NaO6 octahedra and corners with three equivalent NaO5 square pyramids. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. There are six inequivalent O sites. In the first O site, O is bonded to three Na and one Mo atom to form distorted edge-sharing ONa3Mo trigonal pyramids. In the second O site, O is bonded in an L-shaped geometry to two Na atoms. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Na and one Mo atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom. In the sixth O site, O is bonded in a distorted L-shaped geometry to two Na atoms.
DOI: 10.17188/1715981
title: Materials Data on Nd2W2O9 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: 10.17188/1715982
title: Materials Data on Tb2MnCrO6 by Materials Project

description: Tb2CrMnO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tb+3.50+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.28–2.68 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Cr–O bond distances ranging from 2.00–2.06 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Mn–O bond distances ranging from 1.94–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Tb+3.50+, one Cr3+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Tb+3.50+, one Cr3+, and one Mn2+ atom. In the third O2- site, O2- is bonded to two equivalent Tb+3.50+, one Cr3+, and one Mn2+ atom to form distorted corner-sharing OTb2MnCr trigonal pyramids.
DOI: 10.17188/1715983
title: Materials Data on VH6C2S2O7 by Materials Project

description: VS2O7(CH3)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight methane molecules and one VS2O7 sheet oriented in the (0, 0, 1) direction. In the VS2O7 sheet, V4+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.28 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.49 Å. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.44 Å) and two longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1715985
title: Materials Data on Ti2P2O11 by Materials Project

description: Ti2P2O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ti–O bond distances ranging from 1.82–2.11 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ti–O bond distances ranging from 1.83–2.03 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–30°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Ti and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ti and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Ti atoms. In the tenth O site, O is bonded in a single-bond geometry to one Ti atom. In the eleventh O site, O is bonded in a single-bond geometry to one Ti atom.
DOI: 10.17188/1715986
title: Materials Data on LiCo3(OF3)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: 10.17188/1715987
title: Materials Data on U3NO23 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: 10.17188/1715989
title: Materials Data on Sr10Nb5N5O14 by Materials Project

description: Sr10Nb5N5O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two equivalent N3- and seven O2- atoms. Both Sr–N bond lengths are 2.82 Å. There are a spread of Sr–O bond distances ranging from 2.46–2.98 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.67 Å) and one longer (2.68 Å) Sr–N bond lengths. There are a spread of Sr–O bond distances ranging from 2.46–2.88 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two N3- and seven O2- atoms. There are one shorter (2.73 Å) and one longer (2.82 Å) Sr–N bond lengths. There are a spread of Sr–O bond distances ranging from 2.48–2.98 Å. There are three inequivalent Nb+4.60+ sites. In the first Nb+4.60+ site, Nb+4.60+ is bonded to two N3- and three O2- atoms to form corner-sharing NbN2O3 square pyramids. The corner-sharing octahedra tilt angles range from 3–7°. There are one shorter (2.02 Å) and one longer (2.04 Å) Nb–N bond lengths. There are one shorter (1.98 Å) and two longer (2.06 Å) Nb–O bond lengths. In the second Nb+4.60+ site, Nb+4.60+ is bonded to two N3- and four O2- atoms to form NbN2O4 octahedra that share corners with two NbN2O4 octahedra and corners with two equivalent NbN2O3 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.04 Å) and one longer (2.09 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 2.02–2.07 Å. In the third Nb+4.60+ site, Nb+4.60+ is bonded to two equivalent N3- and four O2- atoms to form NbN2O4 octahedra that share corners with two equivalent NbN2O4 octahedra and corners with two equivalent NbN2O3 square pyramids. The corner-sharing octahedral tilt angles are 4°. Both Nb–N bond lengths are 2.07 Å. There are two shorter (2.02 Å) and two longer (2.08 Å) Nb–O bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to four Sr2+ and two Nb+4.60+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four Sr2+ and two Nb+4.60+ atoms. In the third N3- site, N3- is bonded to four equivalent Sr2+ and two equivalent Nb+4.60+ atoms to form distorted NSr4Nb2 octahedra that share faces with two equivalent OSr4Nb2 octahedra. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Nb+4.60+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Nb+4.60+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Nb+4.60+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Nb+4.60+ atoms. In the fifth O2- site, O2- is bonded to four Sr2+ and two Nb+4.60+ atoms to form distorted OSr4Nb2 octahedra that share an edgeedge with one OSr4Nb2 octahedra and a faceface with one NSr4Nb2 octahedra.
DOI: 10.17188/1715990
title: Materials Data on Ba2AlZnF9 by Materials Project

description: Ba2ZnAlF9 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 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.62–3.31 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.72–3.04 Å. Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with three equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of Zn–F bond distances ranging from 1.95–2.25 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with three equivalent ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of Al–F bond distances ranging from 1.79–1.91 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Zn2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to three equivalent Ba2+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Zn2+, and one Al3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Zn2+ atom.
DOI: 10.17188/1715991
title: Materials Data on PmHoCu2 by Materials Project

description: HoPmCu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Ho–Cu bond lengths are 3.04 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Pm–Cu bond lengths are 3.04 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Pm atoms.
DOI: 10.17188/1715992
title: Materials Data on LaMg6Ga by Materials Project

description: Mg6LaGa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to eight Mg, two equivalent La, and one Ga atom. There are a spread of Mg–Mg bond distances ranging from 3.14–3.29 Å. There are one shorter (3.36 Å) and one longer (3.43 Å) Mg–La bond lengths. The Mg–Ga bond length is 3.18 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to seven Mg, two equivalent La, and two equivalent Ga atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.50 Å. Both Mg–La bond lengths are 3.30 Å. Both Mg–Ga bond lengths are 3.15 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to eight Mg and two equivalent La atoms. Both Mg–Mg bond lengths are 3.16 Å. Both Mg–La bond lengths are 3.27 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent Ga atoms. Both Mg–Ga bond lengths are 3.28 Å. La is bonded to ten Mg and two equivalent Ga atoms to form a mixture of distorted face and corner-sharing LaMg10Ga2 cuboctahedra. Both La–Ga bond lengths are 3.16 Å. Ga is bonded in a 10-coordinate geometry to eight Mg and two equivalent La atoms.
DOI: 10.17188/1715993
title: Materials Data on K2RbCeF6 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: 10.17188/1715994
title: Materials Data on CrBi by Materials Project

description: CrBi is Modderite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cr is bonded in a 6-coordinate geometry to six equivalent Bi atoms. There are a spread of Cr–Bi bond distances ranging from 2.89–3.18 Å. Bi is bonded in a 6-coordinate geometry to six equivalent Cr atoms.
DOI: 10.17188/1715995
title: Materials Data on Ti4Pd by Materials Project

description: Ti4Pd crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to four equivalent Ti and four equivalent Pd atoms. All Ti–Ti bond lengths are 2.83 Å. All Ti–Pd bond lengths are 2.77 Å. In the second Ti site, Ti is bonded to twelve Ti atoms to form a mixture of corner, edge, and face-sharing TiTi12 cuboctahedra. There are four shorter (2.95 Å) and four longer (2.99 Å) Ti–Ti bond lengths. Pd is bonded in a distorted body-centered cubic geometry to eight equivalent Ti atoms.
DOI: 10.17188/1715997
title: Materials Data on MgAlNF6 by Materials Project

description: MgAlNF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with two equivalent MgF6 octahedra and corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 34–65°. There are four shorter (1.92 Å) and two longer (2.47 Å) Mg–F bond lengths. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra and corners with four equivalent MgF6 octahedra. The corner-sharing octahedra tilt angles range from 34–37°. There is four shorter (1.82 Å) and two longer (1.85 Å) Al–F bond length. N1+ is bonded in a single-bond geometry to one F1- atom. The N–F bond length is 1.38 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one N1+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Al3+ atom.
DOI: 10.17188/1715998
title: Materials Data on Nb3Cr3N by Materials Project

description: Cr3Nb3N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nb is bonded in a distorted bent 150 degrees geometry to six Cr and two equivalent N atoms. There are two shorter (2.81 Å) and four longer (2.92 Å) Nb–Cr bond lengths. Both Nb–N bond lengths are 2.18 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Nb and six equivalent Cr atoms to form CrNb6Cr6 cuboctahedra that share corners with six equivalent CrNb6Cr6 cuboctahedra, edges with six equivalent NNb6 octahedra, and faces with fourteen CrNb6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.46 Å. In the second Cr site, Cr is bonded to six equivalent Nb and six Cr atoms to form distorted CrNb6Cr6 cuboctahedra that share corners with nine CrNb6Cr6 cuboctahedra, corners with three equivalent NNb6 octahedra, faces with thirteen CrNb6Cr6 cuboctahedra, and faces with three equivalent NNb6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Cr–Cr bond lengths are 2.54 Å. N is bonded to six equivalent Nb atoms to form NNb6 octahedra that share corners with six equivalent CrNb6Cr6 cuboctahedra, corners with six equivalent NNb6 octahedra, edges with six equivalent CrNb6Cr6 cuboctahedra, and faces with six equivalent CrNb6Cr6 cuboctahedra. The corner-sharing octahedral tilt angles are 42°.
DOI: 10.17188/1715999
title: Materials Data on CoSb2S2(OF3)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: 10.17188/1716000
title: Materials Data on H4N2O3 by Materials Project

description: NH4NO3 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four ammonia molecules and four N(OH)3 clusters. In each N(OH)3 cluster, N1+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.39 Å) N–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one N1+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms.
DOI: 10.17188/1716001
title: Materials Data on ZnAg2GeS4 by Materials Project

description: Ag2ZnGeS4 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and corners with four equivalent GeS4 tetrahedra. All Ag–S bond lengths are 2.60 Å. In the second Ag1+ site, Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and corners with four equivalent GeS4 tetrahedra. All Ag–S bond lengths are 2.55 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra and corners with eight AgS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. Ge4+ is bonded to four equivalent S2- atoms to form GeS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with eight AgS4 tetrahedra. All Ge–S bond lengths are 2.25 Å. S2- is bonded to two Ag1+, one Zn2+, and one Ge4+ atom to form corner-sharing SZnAg2Ge tetrahedra.
DOI: 10.17188/1716002
title: Materials Data on MgCd by Materials Project

description: MgCd crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg is bonded to nine equivalent Mg and three equivalent Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with six equivalent MgMg9Cd3 cuboctahedra, corners with twelve equivalent CdMg3Cd9 cuboctahedra, edges with six equivalent CdMg3Cd9 cuboctahedra, edges with twelve equivalent MgMg9Cd3 cuboctahedra, faces with eight equivalent CdMg3Cd9 cuboctahedra, and faces with twelve equivalent MgMg9Cd3 cuboctahedra. There are three shorter (3.14 Å) and six longer (3.25 Å) Mg–Mg bond lengths. All Mg–Cd bond lengths are 3.04 Å. Cd is bonded to three equivalent Mg and nine equivalent Cd atoms to form distorted CdMg3Cd9 cuboctahedra that share corners with six equivalent CdMg3Cd9 cuboctahedra, corners with twelve equivalent MgMg9Cd3 cuboctahedra, edges with six equivalent MgMg9Cd3 cuboctahedra, edges with twelve equivalent CdMg3Cd9 cuboctahedra, faces with eight equivalent MgMg9Cd3 cuboctahedra, and faces with twelve equivalent CdMg3Cd9 cuboctahedra. There are three shorter (3.10 Å) and six longer (3.25 Å) Cd–Cd bond lengths.
DOI: 10.17188/1716003
title: Materials Data on NaLaMnWO6 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: 10.17188/1716004
title: Materials Data on Si 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: 10.17188/1716005
title: Materials Data on Er2MgSe4 by Materials Project

description: MgEr2Se4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight equivalent Se2- atoms. There are four shorter (2.73 Å) and four longer (3.29 Å) Mg–Se bond lengths. Er3+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of Er–Se bond distances ranging from 2.80–3.26 Å. Se2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent Er3+ atoms.