cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1672437
title: Materials Data on Na3NpO8 by Materials Project

description: Na3NpO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.83 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.88 Å. Np is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Np–O bond distances ranging from 1.90–2.44 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to two Na, one Np, and one O atom. The O–O bond length is 1.35 Å. In the second O site, O is bonded to three Na and one Np atom to form a mixture of distorted edge and corner-sharing ONa3Np trigonal pyramids. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one Np atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Na and one O atom.
DOI: 10.17188/1672438
title: Materials Data on Sc2HgPt by Materials Project

description: Sc2PtHg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2PtHg ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Pt and one Hg atom. The Sc–Pt bond length is 2.35 Å. The Sc–Hg bond length is 3.03 Å. Pt is bonded in a linear geometry to two equivalent Sc atoms. Hg is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1672439
title: Materials Data on Mg14ZrCo by Materials Project

description: Mg14ZrCo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, faces with two equivalent ZrMg10Co2 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.24 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent ZrMg10Co2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.27 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Mg, two equivalent Zr, and one Co atom. Both Mg–Mg bond lengths are 3.18 Å. There are one shorter (3.18 Å) and one longer (3.21 Å) Mg–Zr bond lengths. The Mg–Co bond length is 2.90 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with four equivalent ZrMg10Co2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.99–3.42 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to five Mg, one Zr, and one Co atom. There are one shorter (3.18 Å) and one longer (3.22 Å) Mg–Mg bond lengths. The Mg–Zr bond length is 3.08 Å. The Mg–Co bond length is 2.97 Å. In the sixth Mg site, Mg is bonded to eleven Mg and one Zr atom to form distorted MgMg11Zr cuboctahedra that share corners with six equivalent MgMg11Zr cuboctahedra, edges with two equivalent ZrMg10Co2 cuboctahedra, edges with six MgMg12 cuboctahedra, a faceface with one ZrMg10Co2 cuboctahedra, and faces with eight MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.07 Å. The Mg–Zr bond length is 3.05 Å. In the seventh Mg site, Mg is bonded in a distorted single-bond geometry to five Mg and one Co atom. The Mg–Co bond length is 2.78 Å. Zr is bonded to ten Mg and two equivalent Co atoms to form distorted ZrMg10Co2 cuboctahedra that share corners with six equivalent ZrMg10Co2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with four equivalent MgMg11Zr cuboctahedra, and faces with four MgMg12 cuboctahedra. Both Zr–Co bond lengths are 3.05 Å. Co is bonded in a 10-coordinate geometry to eight Mg and two equivalent Zr atoms.
DOI: 10.17188/1672440
title: Materials Data on Eu4Bi2O by Materials Project

description: Eu4Bi2O is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a linear geometry to four equivalent Bi and two equivalent O atoms. All Eu–Bi bond lengths are 3.44 Å. Both Eu–O bond lengths are 2.47 Å. In the second Eu site, Eu is bonded in a 6-coordinate geometry to five equivalent Bi and one O atom. There are one shorter (3.36 Å) and four longer (3.53 Å) Eu–Bi bond lengths. The Eu–O bond length is 2.90 Å. Bi is bonded in a 9-coordinate geometry to nine Eu atoms. O is bonded to six Eu atoms to form corner-sharing OEu6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1672441
title: Materials Data on KNd2Br5 by Materials Project

description: KNd2Br5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.16–3.73 Å. There are two inequivalent Nd2+ sites. In the first Nd2+ site, Nd2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Nd–Br bond distances ranging from 2.95–3.82 Å. In the second Nd2+ site, Nd2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Nd–Br bond distances ranging from 3.01–3.35 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Nd2+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent K1+ and three Nd2+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Nd2+ atoms. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Nd2+ atoms. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Nd2+ atoms.
DOI: 10.17188/1672442
title: Materials Data on Rb2TiFe(PO4)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: 10.17188/1672443
title: Materials Data on SrLaAlCuO5 by Materials Project

description: LaSrCuAlO5 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–3.01 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.84 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one AlO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.48 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CuO5 square pyramid and corners with two equivalent AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, one La3+, and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, three equivalent La3+, one Cu2+, and one Al3+ atom. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr2La2Cu2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two equivalent Al3+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr2La2Cu2 octahedra. The corner-sharing octahedral tilt angles are 4°.
DOI: 10.17188/1672444
title: Materials Data on PtS by Materials Project

description: PtS crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. there are three inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded in a rectangular see-saw-like geometry to four equivalent S2- atoms. All Pt–S bond lengths are 2.37 Å. In the second Pt2+ site, Pt2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pt–S bond lengths are 2.33 Å. In the third Pt2+ site, Pt2+ is bonded in a rectangular see-saw-like geometry to four equivalent S2- atoms. There are two shorter (2.36 Å) and two longer (2.38 Å) Pt–S bond lengths. S2- is bonded to four Pt2+ atoms to form a mixture of distorted corner and edge-sharing SPt4 tetrahedra.
DOI: 10.17188/1672445
title: Materials Data on TmSiAg by Materials Project

description: TmAgSi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tm3+ is bonded to five Si4- atoms to form a mixture of distorted corner and edge-sharing TmSi5 square pyramids. There are one shorter (2.94 Å) and four longer (2.95 Å) Tm–Si bond lengths. Ag1+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are two shorter (2.67 Å) and two longer (2.72 Å) Ag–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Tm3+ and three equivalent Ag1+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Tm3+ and six equivalent Ag1+ atoms.
DOI: 10.17188/1672446
title: Materials Data on ZnCuAs by Materials Project

description: CuZnAs crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four As3- atoms to form CuAs4 tetrahedra that share corners with four ZnAs4 tetrahedra, corners with twelve CuAs4 tetrahedra, and edges with six ZnAs4 tetrahedra. There are a spread of Cu–As bond distances ranging from 2.56–2.59 Å. In the second Cu1+ site, Cu1+ is bonded to four As3- atoms to form CuAs4 tetrahedra that share corners with four ZnAs4 tetrahedra, corners with twelve CuAs4 tetrahedra, and edges with six ZnAs4 tetrahedra. There are a spread of Cu–As bond distances ranging from 2.56–2.59 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four As3- atoms to form ZnAs4 tetrahedra that share corners with four CuAs4 tetrahedra, corners with twelve ZnAs4 tetrahedra, and edges with six CuAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.55–2.62 Å. In the second Zn2+ site, Zn2+ is bonded to four As3- atoms to form ZnAs4 tetrahedra that share corners with four CuAs4 tetrahedra, corners with twelve ZnAs4 tetrahedra, and edges with six CuAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.54–2.61 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a body-centered cubic geometry to four Cu1+ and four Zn2+ atoms. In the second As3- site, As3- is bonded in a distorted body-centered cubic geometry to four Cu1+ and four Zn2+ atoms.
DOI: 10.17188/1672447
title: Materials Data on K2RbBi by Materials Project

description: RbK2Bi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two RbK2Bi ribbons oriented in the (0, 1, 0) direction. Rb is bonded in a linear geometry to two equivalent K atoms. Both Rb–K bond lengths are 4.30 Å. K is bonded in a single-bond geometry to one Rb and one Bi atom. The K–Bi bond length is 3.44 Å. Bi is bonded in a linear geometry to two equivalent K atoms.
DOI: 10.17188/1672449
title: Materials Data on SmMg2Mo3S8 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: 10.14457/cu.the.2017.729
title: ผลของโปรแกรมการจัดการทางอารมณ์ต่อการทำหน้าที่ของผู้ป่วยจิตเภท

description: การวิจัยกึ่งทดลองแบบสองกลุ่มวัดสองครั้งก่อนและหลังการทดลองเรื่องนี้ มีวัตถุประสงค์ เพื่อเปรียบเทียบการทำหน้าที่ของผู้ป่วยจิตเภทก่อนและหลังได้รับโปรแกรมการจัดการทางอารมณ์ และเปรียบเทียบการทำหน้าที่ของผู้ป่วยจิตเภทระหว่างกลุ่มที่ได้รับโปรแกรมการจัดการทางอารมณ์กับกลุ่มที่ได้รับการพยาบาลตามปกติ กลุ่มตัวอย่าง คือผู้ป่วยจิตเภท อายุ 20-59 ปี มีอาการทางลบที่มารับบริการรักษาแผนกผู้ป่วยนอก ซึ่งมีคุณสมบัติตามเกณฑ์ โดยได้รับการจับคู่ (matched pair) และการสุ่มเข้ากลุ่มทดลองและกลุ่มควบคุม จำนวนกลุ่มละ 20 คน กลุ่มทดลองได้รับการดูแลโดยใช้โปรแกรมการจัดการทางอารมณ์ เป็นระยะเวลา 4 สัปดาห์ ส่วนกลุ่มควบคุมได้รับการพยาบาลตามปกติ เครื่องมือที่ใช้ในการวิจัย ประกอบด้วย โปรแกรมการจัดการทางอารมณ์สำหรับพยาบาล แบบประเมินการแสดงออกทางอารมณ์ของผู้ป่วยจิตเภท แบบวัดอาการทางลบ และแบบประเมินทักษะการทำหน้าที่ เครื่องมือทุกฉบับได้รับการตรวจสอบความตรงตามเนื้อหาโดยผู้ทรงคุณวุฒิจำนวน 5 ท่าน แบบประเมินทักษะการทำหน้าที่ มีความเที่ยงสัมประสิทธิ์แอลฟาของครอนบาค เท่ากับ .90 วิเคราะห์ข้อมูลโดยใช้สถิติบรรยาย และสถิติทดสอบที (t-test) ผลการวิจัยสรุปได้ ดังนี้ 1. การทำหน้าที่ของผู้ป่วยจิตเภทหลังได้รับโปรแกรมการจัดการทางอารมณ์สูงกว่าก่อนได้รับโปรแกรม อย่างมีนัยสำคัญทางสถิติ ที่ระดับ .05 2. การทำหน้าที่ของผู้ป่วยจิตเภทหลังการทดลองในกลุ่มที่ได้รับโปรแกรมการจัดการทางอารมณ์ สูงกว่ากลุ่มที่ได้รับการพยาบาลตามปกติ อย่างมีนัยสำคัญทางสถิติที่ระดับ .05
DOI: 10.17188/1672451
title: Materials Data on Eu2FeH6 by Materials Project

description: Eu2FeH6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu2+ is bonded to twelve equivalent H1- atoms to form EuH12 cuboctahedra that share corners with twelve equivalent EuH12 cuboctahedra, faces with six equivalent EuH12 cuboctahedra, and faces with four equivalent FeH6 octahedra. All Eu–H bond lengths are 2.58 Å. Fe2+ is bonded to six equivalent H1- atoms to form FeH6 octahedra that share faces with eight equivalent EuH12 cuboctahedra. All Fe–H bond lengths are 1.62 Å. H1- is bonded in a distorted single-bond geometry to four equivalent Eu2+ and one Fe2+ atom.
DOI: 10.17188/1672452
title: Materials Data on BaMgTl2 by Materials Project

description: BaMgTl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BaMgTl2 ribbons oriented in the (1, 0, 0) direction. Ba is bonded in a linear geometry to two equivalent Tl atoms. Both Ba–Tl bond lengths are 3.13 Å. Mg is bonded in a linear geometry to two equivalent Tl atoms. Both Mg–Tl bond lengths are 2.74 Å. Tl is bonded in a linear geometry to one Ba and one Mg atom.
DOI: 10.14457/cu.the.2017.730
title: ผลของโปรแกรมการจัดการความเครียดร่วมกับโยคะต่อความรุนแรงของอาการทางจิตในผู้ป่วยจิตเภทหญิง

description: การวิจัยนี้เป็นการวิจัยแบบกึ่งทดลอง มีวัตถุประสงค์ 1) เพื่อเปรียบเทียบความรุนแรงของอาการทางจิตในผู้ป่วยจิตเภทหญิงก่อนและหลังได้รับโปรแกรมการจัดการความเครียดร่วมกับโยคะ 2) เพื่อเปรียบเทียบความรุนแรงของอาการทางจิตในผู้ป่วยจิตเภทหญิงระหว่างกลุ่มที่ได้รับโปรแกรมการจัดการความเครียดร่วมกับโยคะ กับกลุ่มที่ได้รับการพยาบาลตามปกติ กลุ่มตัวอย่างเป็นผู้ป่วยจิตเภทหญิงที่รักษาแบบผู้ป่วยในของสถาบันจิตเวชศาสตร์สมเด็จเจ้าพระยาและมีคุณสมบัติ ตามเกณฑ์ที่กำหนด จำนวน 40 คน ได้รับการจับคู่เข้ากลุ่มทดลอง และกลุ่มควบคุม กลุ่มละ 20 คน จับคู่ด้วยสถานภาพสมรส และจำนวนครั้งในการนอนโรงพยาบาล กลุ่มทดลองได้รับการดูแลตามโปรแกรมการจัดการความเครียดที่ผู้วิจัยสร้างขึ้น ตามแนวคิดรูปแบบการจัดการความเครียดของ Norman et al. (2002) ประกอบด้วยการดำเนินกิจกรรมกลุ่ม 9 ครั้ง ส่วนกลุ่มควบคุมได้รับการพยาบาลตามปกติ เครื่องมือที่ใช้ ได้แก่ 1) โปรแกรมการจัดการความเครียดร่วมกับโยคะ 2) แบบประเมินทักษะการจัดการความเครียด 3) แบบประเมินอาการทางจิต Brief Psychiatric Rating เครื่องมือทุกชุดผ่านการตรวจสอบความตรงเชิงเนื้อหา และวิเคราะห์ข้อมูลโดยใช้สถิติทดสอบที ผลการวิจัย สรุปได้ดังนี้ 1. ความรุนแรงของอาการทางจิตของผู้ป่วยจิตเภทหญิงในกลุ่มที่ได้รับโปรแกรมการจัดการความเครียดร่วมกับโยคะ หลังการทดลองต่ำกว่าก่อนการทดลองอย่างมีนัยสำคัญทางสถิติที่ระดับ .05 2. ความรุนแรงของอาการทางจิตของผู้ป่วยจิตเภทหญิงในกลุ่มที่ได้รับโปรแกรมการจัดการความเครียดร่วมกับโยคะ ต่ำกว่ากลุ่มที่ได้รับการพยาบาลตามปกติอย่างมีนัยสำคัญทางสถิติที่ระดับ .05
DOI: 10.17188/1672453
title: Materials Data on TbZnCuAs2 by Materials Project

description: TbCuZnAs2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Tb3+ is bonded to six As3- atoms to form TbAs6 octahedra that share corners with six equivalent CuAs4 tetrahedra, corners with six equivalent ZnAs4 tetrahedra, edges with six equivalent TbAs6 octahedra, edges with three equivalent CuAs4 tetrahedra, and edges with three equivalent ZnAs4 tetrahedra. There are three shorter (2.86 Å) and three longer (2.99 Å) Tb–As bond lengths. Cu1+ is bonded to four As3- atoms to form CuAs4 tetrahedra that share corners with six equivalent TbAs6 octahedra, corners with six equivalent CuAs4 tetrahedra, edges with three equivalent TbAs6 octahedra, and edges with three equivalent ZnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–53°. There are three shorter (2.49 Å) and one longer (2.60 Å) Cu–As bond lengths. Zn2+ is bonded to four As3- atoms to form ZnAs4 tetrahedra that share corners with six equivalent TbAs6 octahedra, corners with six equivalent ZnAs4 tetrahedra, edges with three equivalent TbAs6 octahedra, and edges with three equivalent CuAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–56°. There are one shorter (2.50 Å) and three longer (2.52 Å) Zn–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent Tb3+, one Cu1+, and three equivalent Zn2+ atoms to form distorted AsTb3Zn3Cu pentagonal bipyramids that share corners with three equivalent AsTb3ZnCu3 pentagonal bipyramids and edges with twelve AsTb3Zn3Cu pentagonal bipyramids. In the second As3- site, As3- is bonded to three equivalent Tb3+, three equivalent Cu1+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing AsTb3ZnCu3 pentagonal bipyramids.
DOI: 10.17188/1672454
title: Materials Data on Ba3NiO4 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: 10.17188/1672455
title: Materials Data on InCuS2 by Materials Project

description: CuInS2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.37 Å) Cu–S bond lengths. In3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (2.57 Å) and three longer (2.88 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cu1+ and three equivalent In3+ atoms to form distorted corner-sharing SIn3Cu tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Cu1+ and three equivalent In3+ atoms.
DOI: 10.17188/1672456
title: Materials Data on NClO2 by Materials Project

description: N2(ClO2)2 is Tetraauricupride structured and crystallizes in the tetragonal P4bm space group. The structure is zero-dimensional and consists of two ammonia molecules and two hypochlorous acid;hydrate molecules.
DOI: 10.17188/1672457
title: Materials Data on Na2MnP2O7F3 by Materials Project

description: Na2MnP2O7F3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and four F1- atoms. There are a spread of Na–O bond distances ranging from 2.29–3.09 Å. There are a spread of Na–F bond distances ranging from 2.50–3.07 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.59 Å. There are a spread of Na–F bond distances ranging from 2.66–2.95 Å. Mn7+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with four PO3F tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.96 Å. Both Mn–F bond lengths are 1.86 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of P–O bond distances ranging from 1.48–1.56 Å. The P–F bond length is 1.58 Å. In the second P4+ site, P4+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mn7+, and one P4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Mn7+, and one P4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn7+, and one P4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one P4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn7+, and one P4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one P4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one P4+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Na1+ and one Mn7+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Na1+ and one Mn7+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Na1+ and one P4+ atom.
DOI: 10.17188/1672458
title: Materials Data on Li4V3Fe2Sb3O16 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