cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1754595
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first 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 2.67–3.09 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.95 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.00 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.12 Å. In the fifth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.04 Å. In the sixth Mg site, Mg is bonded in a 1-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.13 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.48 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.50 Å) and one longer (2.51 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.55 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms. In the fifth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.50 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.46 Å. In the seventh Si site, Si is bonded in a 5-coordinate geometry to two Mg and three Si atoms. In the eighth Si site, Si is bonded in a 2-coordinate geometry to five Mg and two Si atoms.
DOI: 10.17188/1754596
title: Materials Data on Cr2ReMo by Materials Project

description: MoCr2Re crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MoCr2Re ribbons oriented in the (0, 1, 0) direction. Mo is bonded in a linear geometry to two equivalent Cr atoms. Both Mo–Cr bond lengths are 2.88 Å. Cr is bonded in a linear geometry to one Mo and one Re atom. The Cr–Re bond length is 2.28 Å. Re is bonded in a linear geometry to two equivalent Cr atoms.
DOI: 10.17188/1754597
title: Materials Data on SiW12C16(NO10)4 by Materials Project

description: (W3CO10)4Si(C)4(C2N)4 crystallizes in the tetragonal I-4 space group. The structure is zero-dimensional and consists of eight ch3nc molecules, eight methane molecules, two silicon molecules, and two W3CO10 clusters. In each W3CO10 cluster, there are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.74–2.43 Å. In the second W6+ site, W6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.83–2.21 Å. In the third W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.73–2.42 Å. C1+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two W6+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one C1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to two W6+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two W6+ atoms.
DOI: 10.17188/1754598
title: Materials Data on Li4Cr3O8 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: 10.17188/1754599
title: Materials Data on VS by Materials Project

description: SV1 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V2+ is bonded to six equivalent S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedral tilt angles are 50°. All V–S bond lengths are 2.50 Å. S2- is bonded in a 6-coordinate geometry to six equivalent V2+ atoms.
DOI: 10.17188/1754600
title: Materials Data on Ti2H3Pd by Materials Project

description: Ti2PdH3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to eight H atoms. There are four shorter (1.94 Å) and four longer (2.08 Å) Ti–H bond lengths. In the second Ti site, Ti is bonded in a 8-coordinate geometry to four equivalent Pd and four equivalent H atoms. All Ti–Pd bond lengths are 2.80 Å. All Ti–H bond lengths are 1.90 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted body-centered cubic geometry to eight equivalent Ti atoms. In the second Pd site, Pd is bonded in a linear geometry to two equivalent H atoms. Both Pd–H bond lengths are 1.78 Å. There are two inequivalent H sites. In the first H site, H is bonded to four Ti atoms to form HTi4 tetrahedra that share corners with four equivalent HTi4Pd square pyramids, corners with four equivalent HTi4 tetrahedra, edges with two equivalent HTi4Pd square pyramids, and edges with four equivalent HTi4 tetrahedra. In the second H site, H is bonded to four equivalent Ti and one Pd atom to form HTi4Pd square pyramids that share corners with five equivalent HTi4Pd square pyramids, corners with eight equivalent HTi4 tetrahedra, edges with four equivalent HTi4Pd square pyramids, and edges with four equivalent HTi4 tetrahedra.
DOI: 10.17188/1754601
title: Materials Data on FeOF 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: 10.17188/1754602
title: Materials Data on Mg5Sc by Materials Project

description: Mg5Sc is Magnesium-derived structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with eighteen MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with fourteen MgMg10Sc2 cuboctahedra, faces with four equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg10Sc2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.30 Å. Both Mg–Sc bond lengths are 3.20 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Sc atoms to form MgMg9Sc3 cuboctahedra that share corners with nine equivalent MgMg9Sc3 cuboctahedra, corners with nine equivalent ScMg12 cuboctahedra, edges with eighteen MgMg10Sc2 cuboctahedra, faces with three equivalent ScMg12 cuboctahedra, and faces with seventeen MgMg10Sc2 cuboctahedra. There are four shorter (3.16 Å) and three longer (3.22 Å) Mg–Mg bond lengths. All Mg–Sc bond lengths are 3.22 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with eighteen MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with fourteen MgMg9Sc3 cuboctahedra, faces with four equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg10Sc2 cuboctahedra. There are two shorter (3.17 Å) and one longer (3.30 Å) Mg–Mg bond lengths. Both Mg–Sc bond lengths are 3.20 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with eighteen MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with fourteen MgMg9Sc3 cuboctahedra, faces with four equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg10Sc2 cuboctahedra. Both Mg–Sc bond lengths are 3.20 Å. Sc is bonded to twelve Mg atoms to form ScMg12 cuboctahedra that share corners with eighteen equivalent MgMg9Sc3 cuboctahedra, edges with six equivalent ScMg12 cuboctahedra, edges with twelve MgMg10Sc2 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with eighteen MgMg10Sc2 cuboctahedra.
DOI: 10.17188/1754603
title: Materials Data on K2LiTiF6 by Materials Project

description: K2LiTiF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent TiF6 octahedra. All K–F bond lengths are 2.90 Å. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent TiF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.10 Å. Ti3+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–F bond lengths are 1.99 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Li1+, and one Ti3+ atom.
DOI: 10.17188/1754604
title: Materials Data on TaInSe2 by Materials Project

description: TaInSe2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ta3+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.62 Å. In1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. All In–Se bond lengths are 3.39 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta3+ and three equivalent In1+ atoms.
DOI: 10.17188/1754605
title: Materials Data on BiMoO2 by Materials Project

description: MoBiO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mo3+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Mo–O bond lengths are 2.24 Å. Bi1+ is bonded to six equivalent O2- atoms to form edge-sharing BiO6 octahedra. There are two shorter (2.45 Å) and four longer (2.62 Å) Bi–O bond lengths. O2- is bonded in a 5-coordinate geometry to two equivalent Mo3+ and three equivalent Bi1+ atoms.
DOI: 10.17188/1754606
title: Materials Data on CuP3NO9 by Materials Project

description: (Cu(PO3)3)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonia molecules and one Cu(PO3)3 framework. In the Cu(PO3)3 framework, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PO4 tetrahedra. There are four shorter (1.90 Å) and two longer (2.29 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.88 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There is two shorter (1.52 Å) and two longer (1.59 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1754607
title: Materials Data on Li3Co4NiO8 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: 10.17188/1754609
title: Materials Data on ThAlCo by Materials Project

description: ThCoAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 2-coordinate geometry to two equivalent Co and two equivalent Al atoms. Both Th–Co bond lengths are 2.71 Å. Both Th–Al bond lengths are 3.04 Å. In the second Th site, Th is bonded in a 6-coordinate geometry to two equivalent Co and six Al atoms. Both Th–Co bond lengths are 3.46 Å. There are two shorter (3.17 Å) and four longer (3.22 Å) Th–Al bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to four equivalent Th, two equivalent Co, and two equivalent Al atoms. Both Co–Co bond lengths are 2.54 Å. Both Co–Al bond lengths are 2.53 Å. In the second Co site, Co is bonded in a 4-coordinate geometry to one Th, one Co, and four Al atoms. There are two shorter (2.43 Å) and two longer (2.61 Å) Co–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 8-coordinate geometry to two equivalent Th and six Co atoms. In the second Al site, Al is bonded in a 2-coordinate geometry to four Th, two equivalent Co, and one Al atom. The Al–Al bond length is 2.59 Å.
DOI: 10.17188/1754610
title: Materials Data on Zn2S2O11 by Materials Project

description: Zn2S2O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Zn sites. In the first Zn site, Zn is bonded in an octahedral geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 2.10–2.23 Å. In the second Zn site, Zn is bonded in a distorted linear geometry to four O atoms. There are two shorter (1.83 Å) and two longer (2.50 Å) Zn–O bond lengths. In the third Zn site, Zn is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.44 Å. There are two inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.50 Å) and two longer (1.52 Å) S–O bond length. In the second S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.52 Å) and one longer (1.66 Å) S–O bond length. There are eleven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zn and one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Zn and one S atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Zn and one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Zn and one S atom. In the fifth O site, O is bonded in a water-like geometry to one Zn and one S atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two Zn and one S atom. In the seventh O site, O is bonded in an L-shaped geometry to one Zn and one O atom. The O–O bond length is 1.35 Å. In the eighth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the ninth O site, O is bonded in an L-shaped geometry to one Zn and one O atom. The O–O bond length is 1.35 Å. In the tenth O site, O is bonded in an L-shaped geometry to one Zn and one O atom. In the eleventh O site, O is bonded in a water-like geometry to two O atoms.
DOI: 10.17188/1754611
title: Materials Data on SmGaCo by Materials Project

description: SmCoGa crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to five equivalent Co and six equivalent Ga atoms. There are a spread of Sm–Co bond distances ranging from 2.90–3.06 Å. There are a spread of Sm–Ga bond distances ranging from 3.07–3.24 Å. Co is bonded in a 9-coordinate geometry to five equivalent Sm, one Co, and three equivalent Ga atoms. The Co–Co bond length is 2.34 Å. There are two shorter (2.52 Å) and one longer (2.60 Å) Co–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Sm, three equivalent Co, and one Ga atom. The Ga–Ga bond length is 3.06 Å.
DOI: 10.17188/1754612
title: Materials Data on La4CdPt by Materials Project

description: La4PtCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All La–Pt bond lengths are 2.99 Å. All La–Cd bond lengths are 3.64 Å. In the second La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two equivalent Cd atoms. Both La–Pt bond lengths are 2.98 Å. Both La–Cd bond lengths are 3.69 Å. In the third La site, La is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Cd atoms. Both La–Pt bond lengths are 3.69 Å. Both La–Cd bond lengths are 3.45 Å. Pt is bonded in a 6-coordinate geometry to nine La atoms. Cd is bonded to nine La and three equivalent Cd atoms to form a mixture of distorted corner and face-sharing CdLa9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.32 Å.
DOI: 10.17188/1754613
title: Materials Data on NaNi2H3(SO5)2 by Materials Project

description: NaNi2H3(SO5)2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one NaNi2H3(SO5)2 sheet oriented in the (2, 0, 1) direction. Na1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.37 Å) and two longer (2.38 Å) Na–O bond lengths. Ni2+ is bonded to six O2- atoms to form face-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.19 Å. There are three inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.47 Å) and one longer (2.01 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.47 Å) and one longer (2.01 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni2+ and one O2- atom. The O–O bond length is 1.52 Å. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Ni2+, one H1+, and one O2- atom. The O–O bond length is 1.52 Å. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Ni2+, one H1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ni2+, one H1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ni2+ and one O2- atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni2+ and one O2- atom.
DOI: 10.17188/1754614
title: Materials Data on Al(NO6)3 by Materials Project

description: AlO8NO3N2O5O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen peroxide molecules, four nitric acid molecules, four nitrogen pentoxide molecules, and four AlO8 clusters. In each AlO8 cluster, Al is bonded in a tetrahedral geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.72–1.89 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.61 Å) O–O bond length. In the second O site, O is bonded in a water-like geometry to two O atoms. There is one shorter (1.31 Å) and one longer (1.72 Å) O–O bond length. In the third O site, O is bonded in a distorted water-like geometry to one Al and one O atom. The O–O bond length is 1.31 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Al and one O atom. In the sixth O site, O is bonded in a water-like geometry to two O atoms. In the seventh O site, O is bonded in a single-bond geometry to one Al atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Al and one O atom.
DOI: 10.17188/1754615
title: Materials Data on Na3CrBAsO7 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: 10.17188/1754616
title: Materials Data on Pr2MgSe4 by Materials Project

description: MgPr2Se4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Se2- atoms to form MgSe4 tetrahedra that share corners with twelve equivalent PrSe6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Mg–Se bond lengths are 2.66 Å. Pr3+ is bonded to six equivalent Se2- atoms to form PrSe6 octahedra that share corners with six equivalent MgSe4 tetrahedra and edges with six equivalent PrSe6 octahedra. All Pr–Se bond lengths are 2.99 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Pr3+ atoms.