cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14457/cu.the.2015.1353
title: การดูดซึมก๊าซด้วยเมมเบรนคอนแทคเตอร์แบบเส้นใยกลวงในด้านสมบัติทางกายภาพและตัวแปรการถ่ายเทมวลสาร

description: งานวิจัยนี้เป็นการศึกษาประสิทธิภาพการถ่ายเทมวลสารจากเฟสก๊าซไปยังเฟสของเหลวในระบบเมมเบรนคอนแทคเตอร์แบบเส้นใยกลวง เฟสของเหลวคือน้ำประปาในการดูดซึมก๊าซออกซิเจนและน้ำปราศจากไอออนในการดูดซึมก๊าซคาร์บอนไดออกไซด์ โดยศึกษาสภาวะการเดินระบบที่เหมาะสม เช่น ขนาดรูพรุนเฉลี่ย อัตราการไหลของเฟสก๊าซ อัตราการไหลของเฟสของเหลว จำนวนเส้นเมมเบรน ความเข้มข้นของเฟสก๊าซ และผลกระทบของเฟสของเหลวจากการปนเปื้อนความขุ่นและสารลดแรงตึงผิวที่มีประจุบวก ประจุลบ และไม่มีประจุ เพื่อนำมาสร้างโมเดลอธิบายปรากฎการณ์ที่เกิดขึ้นในการเดินระบบทั้งการดูดซึมก๊าซออกซิเจนและก๊าซคาร์บอนไดออกไซด์ในการศึกษาลักษณะสัณฐานของเมมเบรน พบว่า เมมเบรนที่มีขนาดรูพรุนอยู่ในช่วง Microfiltration (0.1 ถึง 3 ไมครอน) จะให้ประสิทธิภาพการดูดซึมก๊าซดีกว่าเมมเบรนที่มีขนาดรูพรุนอยู่ในช่วง Ultrafiltration (0.01 ถึง 0.1 ไมครอน) ในการศึกษาค่าสัมประสิทธิ์การถ่ายเทมวลรวม (kLa) พบว่า การดูดซึมก๊าซออกซิเจน ค่า kLa จะเพิ่มขึ้นเมื่ออัตราการไหลของเฟสของเหลวและจำนวนเส้นเมมเบรนในระบบเพิ่มขึ้น แต่ค่า kLa จะลดลงเมื่อมีสารลดแรงตึงผิวและความขุ่นปนเปื้อนในเฟสของเหลว ในการดูดซึมก๊าซคาร์บอนไดออกไซด์ ค่า kLa เพิ่มขึ้นเมื่ออัตราการไหลของเฟสของเหลวและความเข้มข้นเริ่มต้นของก๊าซคาร์บอนไดออกไซด์เพิ่มขึ้น โดยเฉพาะอย่างยิ่ง ถ้าเฟสของเหลวคือสารละลายโซเดียมคาร์บอเนตจะส่งผลให้ค่า kLa เพิ่มสูงขึ้นถึง 120 เปอร์เซนต์ในการเปรียบเทียบประสิทธิภาพการแลกเปลี่ยนมวลสารระหว่างระบบเมมเบรนคอนแทคเตอร์และหอดูดซึมแบบฟองอากาศ พบว่า ระบบเมมเบรนคอนแทคเตอร์มีประสิทธิภาพที่สูงกว่าหอดูดซึมแบบฟองอากาศ เนื่องจากมีพื้นที่ในการถ่ายเทมวลสารมากกว่าในขนาดการติดตั้งระบบที่เท่ากัน ทำให้ระบบเมมเบรนคอนแทคเตอร์มีความน่าสนใจที่จะนำมาทดแทนอุปกรณ์ในการดูดซึมแบบดั้งเดิมและหอดูดซึมแบบฟองอากาศ
DOI: 10.17188/1724979
title: Materials Data on Na2RuAuF6 by Materials Project

description: Na2RuAuF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent F1- atoms to form distorted NaF12 cuboctahedra that share corners with twelve equivalent NaF12 cuboctahedra, faces with six equivalent NaF12 cuboctahedra, faces with four equivalent RuF6 octahedra, and faces with four equivalent AuF6 octahedra. All Na–F bond lengths are 3.12 Å. Ru5+ is bonded to six equivalent F1- atoms to form RuF6 octahedra that share corners with six equivalent AuF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ru–F bond lengths are 2.03 Å. Au1- is bonded to six equivalent F1- atoms to form AuF6 octahedra that share corners with six equivalent RuF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–F bond lengths are 2.37 Å. F1- is bonded in a distorted linear geometry to four equivalent Na1+, one Ru5+, and one Au1- atom.
DOI: 10.5281/zenodo.4490842
title: manual large-variance clone validation results

description: Manual large-variance clone validation results
DOI: 10.17188/1724981
title: Materials Data on Sc7V9O24 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: 10.17188/1724982
title: Materials Data on BaSrBiSbO6 by Materials Project

description: BaSrBiSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.10 Å. Sr2+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.57 Å) and three longer (2.83 Å) Sr–O bond lengths. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are three shorter (2.32 Å) and three longer (2.38 Å) Bi–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are three shorter (2.03 Å) and three longer (2.04 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Sr2+, one Bi3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, one Bi3+, and one Sb5+ atom.
DOI: 10.17188/1724983
title: Materials Data on Hf5Ir3 by Materials Project

description: Hf5Ir3 crystallizes in the hexagonal P6_122 space group. The structure is three-dimensional. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 4-coordinate geometry to four Ir atoms. There are a spread of Hf–Ir bond distances ranging from 2.71–2.97 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Hf–Ir bond distances ranging from 2.78–2.96 Å. In the third Hf site, Hf is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Hf–Ir bond distances ranging from 2.71–2.97 Å. In the fourth Hf site, Hf is bonded in a 5-coordinate geometry to five Ir atoms. There are a spread of Hf–Ir bond distances ranging from 2.73–2.93 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to nine Hf atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Hf atoms.
DOI: 10.17188/1724984
title: Materials Data on NbP6(WO8)3 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: 10.17188/1724985
title: Materials Data on Al2OsPd 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: 10.17188/1724987
title: Materials Data on H6C3S(NO)2 by Materials Project

description: C3H6S(NO)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 34277-67-3 molecules. there are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a 2-coordinate geometry to one N3-, one S2-, and one O2- atom. The C–N bond length is 1.37 Å. The C–S bond length is 1.78 Å. The C–O bond length is 1.23 Å. In the second C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–S bond length is 1.79 Å. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.42 Å) C–N bond length. The C–O bond length is 1.25 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C2+ 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 two C2+ and one H1+ atom. The N–H bond length is 1.02 Å. There are six 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 C2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. S2- is bonded in a water-like geometry to two C2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C2+ atom.
DOI: 10.17188/1724988
title: Materials Data on NaV2(SO)4 by Materials Project

description: NaO2(VS2O)2 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one sodium hydroxide monohydrate molecule and one VS2O sheet oriented in the (0, 0, 1) direction. In the VS2O sheet, there are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six S atoms to form edge-sharing VS6 octahedra. There are two shorter (2.35 Å) and four longer (2.43 Å) V–S bond lengths. In the second V+3.50+ site, V+3.50+ is bonded to six S atoms to form edge-sharing VS6 octahedra. There are two shorter (2.41 Å) and four longer (2.50 Å) V–S bond lengths. There are two inequivalent S sites. In the first S site, S is bonded in a distorted single-bond geometry to three V+3.50+ and one O2- atom. The S–O bond length is 1.58 Å. In the second S site, S is bonded in a 1-coordinate geometry to three V+3.50+ atoms. O2- is bonded in a single-bond geometry to one S atom.
DOI: 10.17188/1724989
title: Materials Data on Mo2P2PbO12 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: 10.17188/1724991
title: Materials Data on RuN2Cl4O by Materials Project

description: (Ru2N(OCl2)2)2N2(NCl2)4 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two ammonia molecules, four dichloramine molecules, and two Ru2N(OCl2)2 clusters. In each Ru2N(OCl2)2 cluster, Ru4+ is bonded to one N1+, one O2-, and two equivalent Cl1- atoms to form distorted corner-sharing RuNCl2O tetrahedra. The Ru–N bond length is 1.79 Å. The Ru–O bond length is 1.70 Å. Both Ru–Cl bond lengths are 2.24 Å. N1+ is bonded in a linear geometry to two equivalent Ru4+ atoms. O2- is bonded in a single-bond geometry to one Ru4+ atom. Cl1- is bonded in a single-bond geometry to one Ru4+ atom.
DOI: 10.17188/1724992
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: 10.17188/1724993
title: Materials Data on Mn3VNi2(PO4)6 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: 10.17188/1724994
title: Materials Data on Ho2Ni12As7 by Materials Project

description: Ho2Ni12As7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six equivalent As3- atoms to form distorted HoAs6 pentagonal pyramids that share corners with six equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with twelve NiAs4 tetrahedra, and faces with two equivalent HoAs6 pentagonal pyramids. All Ho–As bond lengths are 2.98 Å. In the second Ho3+ site, Ho3+ is bonded to six equivalent As3- atoms to form distorted HoAs6 pentagonal pyramids that share corners with six equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with three equivalent NiAs5 square pyramids, edges with nine NiAs4 tetrahedra, and faces with two equivalent HoAs6 pentagonal pyramids. All Ho–As bond lengths are 2.96 Å. There are four inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent HoAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with three HoAs6 pentagonal pyramids, edges with two equivalent NiAs5 square pyramids, and edges with three NiAs4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.40 Å) Ni–As bond lengths. In the second Ni+1.25+ site, Ni+1.25+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four HoAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with ten NiAs4 tetrahedra, an edgeedge with one HoAs6 pentagonal pyramid, edges with four equivalent NiAs5 square pyramids, and edges with three NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.25–2.40 Å. In the third Ni+1.25+ site, Ni+1.25+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent HoAs6 pentagonal pyramids, corners with four equivalent NiAs5 square pyramids, corners with ten NiAs4 tetrahedra, edges with three HoAs6 pentagonal pyramids, an edgeedge with one NiAs5 square pyramid, and edges with four NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.37–2.42 Å. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded to five As3- atoms to form distorted NiAs5 square pyramids that share corners with four HoAs6 pentagonal pyramids, corners with four equivalent NiAs5 square pyramids, corners with eight NiAs4 tetrahedra, an edgeedge with one HoAs6 pentagonal pyramid, edges with four equivalent NiAs5 square pyramids, and edges with seven NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.44–2.64 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Ho3+ and seven Ni+1.25+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Ho3+ and seven Ni+1.25+ atoms. In the third As3- site, As3- is bonded in a 9-coordinate geometry to nine Ni+1.25+ atoms.
DOI: 10.17188/1724995
title: Materials Data on Na2VAuF6 by Materials Project

description: Na2VAuF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent F1- atoms to form distorted NaF12 cuboctahedra that share corners with twelve equivalent NaF12 cuboctahedra, faces with six equivalent NaF12 cuboctahedra, faces with four equivalent VF6 octahedra, and faces with four equivalent AuF6 octahedra. All Na–F bond lengths are 3.09 Å. V5+ is bonded to six equivalent F1- atoms to form VF6 octahedra that share corners with six equivalent AuF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–F bond lengths are 1.94 Å. Au1- is bonded to six equivalent F1- atoms to form AuF6 octahedra that share corners with six equivalent VF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–F bond lengths are 2.41 Å. F1- is bonded in a distorted linear geometry to four equivalent Na1+, one V5+, and one Au1- atom.
DOI: 10.17188/1724996
title: Materials Data on ErOs3 by Materials Project

description: ErOs3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er3+ is bonded to twelve equivalent Os1- atoms to form a mixture of face and corner-sharing ErOs12 cuboctahedra. There are six shorter (2.88 Å) and six longer (2.89 Å) Er–Os bond lengths. Os1- is bonded in a distorted see-saw-like geometry to four equivalent Er3+ atoms.
DOI: 10.17188/1724997
title: Materials Data on K3Ca(PO4)2 by Materials Project

description: K3Ca(PO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a distorted q6 geometry to ten O atoms. There are a spread of K–O bond distances ranging from 3.02–3.21 Å. In the second K site, K is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.63–3.12 Å. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are four shorter (2.32 Å) and two longer (2.38 Å) Ca–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–28°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three K and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to three K, one Ca, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to four K, one Ca, and one P atom.
DOI: 10.17188/1724999
title: Materials Data on Ho2NiRu by Materials Project

description: Ho2RuNi 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 four equivalent Ru and four equivalent Ni atoms. All Ho–Ru bond lengths are 2.92 Å. All Ho–Ni bond lengths are 2.92 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. Ni is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.
DOI: 10.17188/1725000
title: Materials Data on MnAsRu2 by Materials Project

description: MnRu2As crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MnRu2As ribbons oriented in the (1, 0, 0) direction. Mn is bonded in a linear geometry to two equivalent Ru atoms. Both Mn–Ru bond lengths are 2.60 Å. Ru is bonded in a linear geometry to one Mn and one As atom. The Ru–As bond length is 2.23 Å. As is bonded in a linear geometry to two equivalent Ru atoms.
DOI: 10.17188/1725001
title: Materials Data on LiThPt2 by Materials Project

description: LiThPt2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Pt atoms. All Li–Pt bond lengths are 2.97 Å. Th is bonded in a body-centered cubic geometry to eight equivalent Pt atoms. All Th–Pt bond lengths are 2.97 Å. Pt is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Th atoms.
DOI: 10.17188/1725003
title: Materials Data on YbEu(SiAu)4 by Materials Project

description: YbEu(AuSi)4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Yb2+ is bonded to eight equivalent Au1- atoms to form distorted edge-sharing YbAu8 hexagonal bipyramids. All Yb–Au bond lengths are 3.33 Å. Eu2+ is bonded in a 8-coordinate geometry to eight equivalent Au1- atoms. All Eu–Au bond lengths are 3.37 Å. Au1- is bonded in a 4-coordinate geometry to two equivalent Yb2+, two equivalent Eu2+, and four Si atoms. There are two shorter (2.58 Å) and two longer (2.60 Å) Au–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to four equivalent Au1- and one Si atom. The Si–Si bond length is 2.33 Å. In the second Si site, Si is bonded in a 5-coordinate geometry to four equivalent Au1- and one Si atom. The Si–Si bond length is 2.32 Å.
DOI: 10.17188/1725005
title: Materials Data on CsHf2Br9 by Materials Project

description: CsHf2Br9 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with four equivalent HfBr6 octahedra, edges with four equivalent CsBr12 cuboctahedra, edges with two equivalent HfBr6 octahedra, and faces with two equivalent HfBr6 octahedra. The corner-sharing octahedra tilt angles range from 9–41°. There are a spread of Cs–Br bond distances ranging from 3.89–4.22 Å. Hf4+ is bonded to six Br1- atoms to form HfBr6 octahedra that share corners with two equivalent CsBr12 cuboctahedra, an edgeedge with one CsBr12 cuboctahedra, a faceface with one CsBr12 cuboctahedra, and a faceface with one HfBr6 octahedra. There are a spread of Hf–Br bond distances ranging from 2.51–2.78 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Cs1+ and one Hf4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to two equivalent Cs1+ and one Hf4+ atom. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Hf4+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Cs1+ and two equivalent Hf4+ atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to two equivalent Cs1+ and one Hf4+ atom.
DOI: 10.17188/1725006
title: Materials Data on Ac2YbMg by Materials Project

description: MgAc2Yb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Ac atoms. All Mg–Ac bond lengths are 3.65 Å. Ac is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Yb atoms. All Ac–Yb bond lengths are 3.65 Å. Yb is bonded in a body-centered cubic geometry to eight equivalent Ac atoms.
DOI: 10.17188/1725007
title: Materials Data on Ca2SbN3 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: 10.17188/1725008
title: Materials Data on LiFe(PO3)3 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: 10.17188/1725009
title: Materials Data on Gd(CrFe5)2 by Materials Project

description: Gd(CrFe5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to two equivalent Cr and eighteen Fe atoms. Both Gd–Cr bond lengths are 3.10 Å. There are a spread of Gd–Fe bond distances ranging from 3.02–3.21 Å. Cr is bonded in a 9-coordinate geometry to one Gd, one Cr, and twelve Fe atoms. The Cr–Cr bond length is 2.25 Å. There are a spread of Cr–Fe bond distances ranging from 2.57–2.86 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Gd, two equivalent Cr, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.72 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Gd, two equivalent Cr, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.59 Å. In the third Fe site, Fe is bonded to two equivalent Gd, two equivalent Cr, and eight Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeGd2Cr2Fe8 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.58 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded to two equivalent Gd, two equivalent Cr, and eight Fe atoms to form a mixture of face, edge, and corner-sharing FeGd2Cr2Fe8 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.58 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a 2-coordinate geometry to one Gd, four equivalent Cr, and nine Fe atoms. The Fe–Fe bond length is 2.39 Å.