cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1655545
title: Materials Data on LaCeMg6 by Materials Project

description: Mg6CeLa 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 to eight Mg, two equivalent Ce, and two equivalent La atoms to form MgLa2Ce2Mg8 cuboctahedra that share corners with four equivalent CeLa2Mg10 cuboctahedra, corners with four equivalent LaCe2Mg10 cuboctahedra, corners with ten equivalent MgLa2Ce2Mg8 cuboctahedra, edges with two equivalent CeLa2Mg10 cuboctahedra, edges with two equivalent LaCe2Mg10 cuboctahedra, edges with six MgLa2Ce2Mg8 cuboctahedra, faces with two equivalent CeLa2Mg10 cuboctahedra, faces with two equivalent LaCe2Mg10 cuboctahedra, and faces with six MgLa2Ce2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.30–3.34 Å. There are one shorter (3.39 Å) and one longer (3.43 Å) Mg–Ce bond lengths. There are one shorter (3.37 Å) and one longer (3.44 Å) Mg–La bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Ce, and two equivalent La atoms. There are a spread of Mg–Mg bond distances ranging from 3.27–3.55 Å. Both Mg–Ce bond lengths are 3.32 Å. Both Mg–La bond lengths are 3.35 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent La atoms. Both Mg–Mg bond lengths are 3.34 Å. Both Mg–La bond lengths are 3.42 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with six equivalent MgCe2Mg10 cuboctahedra, edges with four equivalent CeLa2Mg10 cuboctahedra, edges with eight equivalent MgLa2Ce2Mg8 cuboctahedra, faces with two equivalent CeLa2Mg10 cuboctahedra, faces with six MgLa2Ce2Mg8 cuboctahedra, and faces with six equivalent LaCe2Mg10 cuboctahedra. Both Mg–Ce bond lengths are 3.39 Å. Ce is bonded to ten Mg and two equivalent La atoms to form CeLa2Mg10 cuboctahedra that share corners with four equivalent LaCe2Mg10 cuboctahedra, corners with six equivalent CeLa2Mg10 cuboctahedra, corners with eight equivalent MgLa2Ce2Mg8 cuboctahedra, edges with two equivalent LaCe2Mg10 cuboctahedra, edges with eight MgCe2Mg10 cuboctahedra, faces with two equivalent CeLa2Mg10 cuboctahedra, faces with two equivalent LaCe2Mg10 cuboctahedra, and faces with six MgLa2Ce2Mg8 cuboctahedra. Both Ce–La bond lengths are 3.34 Å. La is bonded to ten Mg and two equivalent Ce atoms to form LaCe2Mg10 cuboctahedra that share corners with four equivalent CeLa2Mg10 cuboctahedra, corners with six equivalent LaCe2Mg10 cuboctahedra, corners with eight equivalent MgLa2Ce2Mg8 cuboctahedra, edges with two equivalent CeLa2Mg10 cuboctahedra, edges with four equivalent MgLa2Ce2Mg8 cuboctahedra, faces with two equivalent CeLa2Mg10 cuboctahedra, faces with two equivalent LaCe2Mg10 cuboctahedra, and faces with ten MgLa2Ce2Mg8 cuboctahedra.
DOI: 10.17188/1655547
title: Materials Data on Ba2Ca2NdTi2(CuO6)2 by Materials Project

description: Ba2Ca2NdTi2(CuO6)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.79–3.06 Å. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.81 Å. Nd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Nd–O bond lengths are 2.48 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra, a cornercorner with one CuO5 square pyramid, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. Cu+2.50+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TiO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.01 Å) and one longer (2.09 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to five equivalent Ca2+ and one Ti4+ atom. In the second O2- site, O2- is bonded to four equivalent Ba2+, one Ti4+, and one Cu+2.50+ atom to form a mixture of distorted corner and edge-sharing OBa4TiCu octahedra. The corner-sharing octahedral tilt angles are 5°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu+2.50+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Ti4+ atoms.
DOI: 10.17188/1655548
title: Materials Data on USO6 by Materials Project

description: UO2SO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U6+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.05–2.54 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.46 Å) and two longer (1.51 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent U6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S6+ atom.
DOI: 10.17188/1655549
title: Materials Data on Sr2CoWO6 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: 10.17188/1655550
title: Materials Data on Zr5NiSb9 by Materials Project

description: Zr5NiSb9 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are two inequivalent Zr+3.80+ sites. In the first Zr+3.80+ site, Zr+3.80+ is bonded in a 9-coordinate geometry to nine Sb+2.33- atoms. There are a spread of Zr–Sb bond distances ranging from 3.05–3.12 Å. In the second Zr+3.80+ site, Zr+3.80+ is bonded in a 8-coordinate geometry to eight Sb+2.33- atoms. There are a spread of Zr–Sb bond distances ranging from 2.96–3.22 Å. Ni2+ is bonded in a rectangular see-saw-like geometry to four equivalent Sb+2.33- atoms. All Ni–Sb bond lengths are 2.54 Å. There are three inequivalent Sb+2.33- sites. In the first Sb+2.33- site, Sb+2.33- is bonded in a 8-coordinate geometry to four Zr+3.80+, one Ni2+, and three equivalent Sb+2.33- atoms. There are one shorter (2.98 Å) and two longer (3.04 Å) Sb–Sb bond lengths. In the second Sb+2.33- site, Sb+2.33- is bonded in a 5-coordinate geometry to five Zr+3.80+ atoms. In the third Sb+2.33- site, Sb+2.33- is bonded in a 5-coordinate geometry to five Zr+3.80+ atoms.
DOI: 10.17188/1655551
title: Materials Data on BaCr2O4 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: 10.17188/1655552
title: Materials Data on LiY2Hg by Materials Project

description: LiY2Hg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiY2Hg ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Y atoms. Both Li–Y bond lengths are 3.16 Å. Y is bonded in a linear geometry to one Li and one Hg atom. The Y–Hg bond length is 2.98 Å. Hg is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1655553
title: Materials Data on Mg2MnW3S8 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: 10.17188/1655554
title: Materials Data on Co5H78C12N18ClO36 by Materials Project

description: (Co(CO2)6)4(Co(NH3)6)6(H2O)24Cl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two 14239-07-7 molecules, three azane;cobalt molecules, one hydrochloric acid molecule, and twelve water molecules.
DOI: 10.17188/1655555
title: Materials Data on Hg2BOF4 by Materials Project

description: HgHgOBF4 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight mercurous oxide molecules and eight BF4 clusters. In each BF4 cluster, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.41–1.43 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one B3+ atom.
DOI: 10.17188/1655556
title: Materials Data on Er2Zr2O7 by Materials Project

description: Er2Zr2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Er3+ is bonded to six O2- atoms to form distorted ErO6 pentagonal pyramids that share corners with four equivalent ZrO5 trigonal bipyramids, edges with three equivalent ErO6 pentagonal pyramids, and edges with two equivalent ZrO5 trigonal bipyramids. There are a spread of Er–O bond distances ranging from 2.19–2.34 Å. Zr4+ is bonded to five O2- atoms to form distorted ZrO5 trigonal bipyramids that share corners with four equivalent ErO6 pentagonal pyramids, a cornercorner with one ZrO5 trigonal bipyramid, edges with two equivalent ErO6 pentagonal pyramids, and an edgeedge with one ZrO5 trigonal bipyramid. There are a spread of Zr–O bond distances ranging from 1.97–2.33 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Er3+ and one Zr4+ atom. In the third O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Zr4+ atoms to form distorted edge-sharing OEr2Zr2 trigonal pyramids.
DOI: 10.17188/1655557
title: Materials Data on CaNdCoO4 by Materials Project

description: NdCaCoO4 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.69 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.70 Å. Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Co–O bond distances ranging from 1.89–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Nd3+, and two equivalent Co3+ atoms to form distorted OCa2Nd2Co2 octahedra that share corners with fourteen OCa2Nd3Co octahedra, edges with two equivalent OCa2Nd2Co2 octahedra, and faces with eight OCa2Nd3Co octahedra. The corner-sharing octahedra tilt angles range from 1–54°. In the second O2- site, O2- is bonded to two equivalent Ca2+, three equivalent Nd3+, and one Co3+ atom to form distorted OCa2Nd3Co octahedra that share corners with seventeen OCa2Nd3Co octahedra, edges with eight OCa2Nd3Co octahedra, and faces with four equivalent OCa2Nd2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to three equivalent Ca2+, two equivalent Nd3+, and one Co3+ atom to form distorted OCa3Nd2Co octahedra that share corners with seventeen OCa2Nd3Co octahedra, edges with eight OCa2Nd3Co octahedra, and faces with four equivalent OCa2Nd2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°.
DOI: 10.17188/1655558
title: Materials Data on Li2FeCuO4 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: 10.17188/1655559
title: Materials Data on Na2MnO3 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: 10.17188/1655560
title: Materials Data on VO2F 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: 10.17188/1655562
title: Materials Data on NaB6NO10 by Materials Project

description: (Na(B3O5)2)2N2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional and consists of eight ammonia molecules and one Na(B3O5)2 framework. In the Na(B3O5)2 framework, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.41 Å) and three longer (2.51 Å) Na–O bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two B3+ atoms.
DOI: 10.17188/1655563
title: Materials Data on Ca3Hf2Fe2SiO12 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: 10.17188/1655564
title: Materials Data on Ba2Fe3(P2O9)2 by Materials Project

description: Ba2Fe3(P2O9)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.18 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Fe–O bond distances ranging from 2.02–2.06 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Fe–O bond distances ranging from 1.92–2.13 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 three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is one shorter (1.52 Å) and three longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Ba, one Fe, and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Ba atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Ba, one Fe, and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Ba, one Fe, and one P atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Ba, one Fe, and one P atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Ba, one Fe, and one P atom.
DOI: 10.17188/1655565
title: Materials Data on Tc2Pt(NO2)4 by Materials Project

description: Tc2Pt(NO2)4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Tc2Pt(NO2)4 ribbon oriented in the (0, 1, 0) direction. Tc7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Tc–O bond distances ranging from 1.72–2.00 Å. Pt6+ is bonded in a square co-planar geometry to four N1- atoms. There is two shorter (1.98 Å) and two longer (1.99 Å) Pt–N bond length. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one Pt6+ and one O2- atom. The N–O bond length is 1.25 Å. In the second N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one Pt6+ and one O2- atom. The N–O bond length is 1.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Tc7+ and one N1- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tc7+ and one N1- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom.
DOI: 10.17188/1655566
title: Materials Data on BaYMnCoO5 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: 10.17188/1655567
title: Materials Data on U(FeB3)2 by Materials Project

description: UFe2B6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. U6+ is bonded in a 12-coordinate geometry to sixteen B2- atoms. There are a spread of U–B bond distances ranging from 2.66–2.89 Å. Fe3+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.18 Å. There are two inequivalent B2- sites. In the first B2- site, B2- is bonded in a 6-coordinate geometry to three equivalent U6+, three equivalent Fe3+, and three B2- atoms. There is one shorter (1.70 Å) and two longer (1.79 Å) B–B bond length. In the second B2- site, B2- is bonded in a 9-coordinate geometry to two equivalent U6+, four equivalent Fe3+, and three B2- atoms. The B–B bond length is 1.78 Å.
DOI: 10.17188/1655568
title: Materials Data on HfZrS6 by Materials Project

description: HfZrS6 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one HfZrS6 sheet oriented in the (0, 0, 1) direction. Hf4+ is bonded in a 8-coordinate geometry to eight S+1.33- atoms. There are a spread of Hf–S bond distances ranging from 2.60–2.74 Å. Zr4+ is bonded in a 8-coordinate geometry to eight S+1.33- atoms. There are a spread of Zr–S bond distances ranging from 2.62–2.75 Å. There are six inequivalent S+1.33- sites. In the first S+1.33- site, S+1.33- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and one S+1.33- atom. The S–S bond length is 2.07 Å. In the second S+1.33- site, S+1.33- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and one S+1.33- atom. The S–S bond length is 2.08 Å. In the third S+1.33- site, S+1.33- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and one S+1.33- atom. In the fourth S+1.33- site, S+1.33- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and one S+1.33- atom. In the fifth S+1.33- site, S+1.33- is bonded to two equivalent Hf4+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing SHf2Zr2 trigonal pyramids. In the sixth S+1.33- site, S+1.33- is bonded to two equivalent Hf4+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing SHf2Zr2 trigonal pyramids.
DOI: 10.17188/1655569
title: Materials Data on VO3 by Materials Project

description: VO3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and two V2O5 sheets oriented in the (0, 0, 1) direction. In each V2O5 sheet, there are two inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.60–2.07 Å. In the second V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.60–2.03 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to three V atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two V atoms. In the third O site, O is bonded in a distorted T-shaped geometry to three V atoms. In the fourth O site, O is bonded in a single-bond geometry to one V atom. In the fifth O site, O is bonded in a single-bond geometry to one V atom.
DOI: 10.17188/1655570
title: Materials Data on Pm2ZnIn by Materials Project

description: Pm2ZnIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent In atoms. All Pm–Zn bond lengths are 3.27 Å. All Pm–In bond lengths are 3.27 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Pm atoms. In is bonded in a body-centered cubic geometry to eight equivalent Pm atoms.
DOI: 10.17188/1655571
title: Materials Data on MgFe(GeO3)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